# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1219_0m
_database_code_depnum_ccdc_archive 'CCDC 1445065'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C66 H42 N9 Nd O7), 4(O0.50)'
_chemical_formula_sum            'C132 H84 N18 Nd2 O17'
_chemical_formula_weight         2482.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6238(10)
_cell_length_b                   14.4019(10)
_cell_length_c                   16.3902(12)
_cell_angle_alpha                78.7970(10)
_cell_angle_beta                 77.3460(10)
_cell_angle_gamma                65.5370(10)
_cell_volume                     2836.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3470
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      22.18

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1258
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14362
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9948
_reflns_number_gt                8309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0897P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9948
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.47128(2) -0.010845(17) 0.135525(14) 0.02943(11) Uani 1 1 d . . .
N1 N 0.4560(4) 0.0192(3) 0.7272(3) 0.0430(11) Uani 1 1 d . . .
N2 N 0.2448(3) 0.0921(3) 0.4902(2) 0.0363(9) Uani 1 1 d . . .
N3 N -0.0911(5) 0.3505(4) 0.3719(4) 0.0699(16) Uani 1 1 d . . .
N4 N 0.2422(5) 0.3717(4) 0.6517(3) 0.0655(15) Uani 1 1 d . . .
N5 N 0.4156(4) 0.3488(3) 0.3490(3) 0.0390(10) Uani 1 1 d . . .
N6 N 0.7600(4) 0.3504(4) 0.1592(4) 0.0666(15) Uani 1 1 d . . .
N7 N -0.1239(6) 0.0642(5) 0.3972(4) 0.0796(18) Uani 1 1 d . . .
N8 N 0.0465(4) 0.0515(3) 0.0930(3) 0.0440(11) Uani 1 1 d . . .
N9 N 0.0008(5) 0.2729(4) -0.1836(4) 0.0714(16) Uani 1 1 d . . .
O1 O 0.3358(3) -0.0692(3) 0.2284(2) 0.0432(9) Uani 1 1 d . . .
O2 O 0.5001(3) -0.1891(3) 0.2066(2) 0.0445(9) Uani 1 1 d . . .
O3 O 0.3357(3) 0.1417(2) 0.2068(2) 0.0395(8) Uani 1 1 d . . .
O4 O 0.3158(3) 0.1365(3) 0.0793(2) 0.0440(9) Uani 1 1 d . . .
O5 O 0.4474(3) -0.0705(2) 0.01690(19) 0.0356(8) Uani 1 1 d . . .
O6 O 0.4578(3) -0.1289(3) -0.09933(19) 0.0402(8) Uani 1 1 d . . .
C1 C 0.4945(6) -0.0642(5) 0.6885(5) 0.084(3) Uani 1 1 d . . .
H1 H 0.5492 -0.1224 0.7100 0.101 Uiso 1 1 calc R . .
C2 C 0.4580(6) -0.0696(4) 0.6181(4) 0.075(2) Uani 1 1 d . . .
H2 H 0.4914 -0.1291 0.5916 0.090 Uiso 1 1 calc R . .
C3 C 0.3730(4) 0.0117(4) 0.5868(3) 0.0362(11) Uani 1 1 d . . .
C4 C 0.3359(5) 0.0982(4) 0.6265(3) 0.0543(16) Uani 1 1 d . . .
H4 H 0.2812 0.1577 0.6066 0.065 Uiso 1 1 calc R . .
C5 C 0.3783(5) 0.0982(4) 0.6952(4) 0.0576(17) Uani 1 1 d . . .
H5 H 0.3498 0.1584 0.7205 0.069 Uiso 1 1 calc R . .
C6 C 0.3259(4) 0.0057(4) 0.5161(3) 0.0350(11) Uani 1 1 d . . .
C7 C 0.3566(4) -0.0860(4) 0.4843(3) 0.0366(11) Uani 1 1 d . . .
H7 H 0.4122 -0.1444 0.5047 0.044 Uiso 1 1 calc R . .
C8 C 0.3055(4) -0.0916(4) 0.4227(3) 0.0345(11) Uani 1 1 d . . .
C9 C 0.2247(4) -0.0013(4) 0.3930(3) 0.0382(12) Uani 1 1 d . . .
H9 H 0.1906 -0.0009 0.3495 0.046 Uiso 1 1 calc R . .
C10 C 0.1957(4) 0.0877(3) 0.4288(3) 0.0327(11) Uani 1 1 d . . .
C11 C -0.0552(6) 0.3299(5) 0.4468(5) 0.0664(18) Uani 1 1 d . . .
H11 H -0.0965 0.3737 0.4876 0.080 Uiso 1 1 calc R . .
C12 C 0.0377(5) 0.2491(4) 0.4666(4) 0.0497(14) Uani 1 1 d . . .
H12 H 0.0588 0.2395 0.5188 0.060 Uiso 1 1 calc R . .
C13 C 0.1002(4) 0.1811(4) 0.4069(3) 0.0386(11) Uani 1 1 d . . .
C14 C 0.0643(5) 0.2016(4) 0.3303(3) 0.0479(13) Uani 1 1 d . . .
H14 H 0.1035 0.1593 0.2881 0.057 Uiso 1 1 calc R . .
C15 C -0.0301(5) 0.2853(5) 0.3172(4) 0.0581(16) Uani 1 1 d . . .
H15 H -0.0528 0.2968 0.2653 0.070 Uiso 1 1 calc R . .
C16 C 0.3272(4) -0.1944(3) 0.4001(3) 0.0329(11) Uani 1 1 d . . .
C17 C 0.3045(5) -0.2641(4) 0.4651(3) 0.0496(14) Uani 1 1 d . . .
H17 H 0.2751 -0.2439 0.5187 0.060 Uiso 1 1 calc R . .
C18 C 0.3249(6) -0.3628(4) 0.4516(4) 0.0584(16) Uani 1 1 d . . .
H18 H 0.3073 -0.4076 0.4954 0.070 Uiso 1 1 calc R . .
C19 C 0.3713(5) -0.3943(4) 0.3732(4) 0.0575(16) Uani 1 1 d . . .
H19 H 0.3845 -0.4603 0.3636 0.069 Uiso 1 1 calc R . .
C20 C 0.3982(5) -0.3274(4) 0.3092(3) 0.0468(14) Uani 1 1 d . . .
H20 H 0.4331 -0.3502 0.2571 0.056 Uiso 1 1 calc R . .
C21 C 0.3745(4) -0.2266(4) 0.3203(3) 0.0341(11) Uani 1 1 d . . .
C22 C 0.4048(4) -0.1582(4) 0.2473(3) 0.0364(11) Uani 1 1 d . . .
C23 C 0.1651(6) 0.3853(5) 0.6081(4) 0.0655(18) Uani 1 1 d . . .
H23 H 0.0950 0.3974 0.6370 0.079 Uiso 1 1 calc R . .
C24 C 0.1831(5) 0.3826(4) 0.5213(3) 0.0523(14) Uani 1 1 d . . .
H24 H 0.1257 0.3934 0.4939 0.063 Uiso 1 1 calc R . .
C25 C 0.2869(5) 0.3636(4) 0.4762(3) 0.0437(13) Uani 1 1 d . . .
C26 C 0.3683(6) 0.3511(5) 0.5201(4) 0.0573(16) Uani 1 1 d . . .
H26 H 0.4390 0.3399 0.4927 0.069 Uiso 1 1 calc R . .
C27 C 0.3407(7) 0.3557(5) 0.6072(4) 0.0696(19) Uani 1 1 d . . .
H27 H 0.3960 0.3468 0.6363 0.083 Uiso 1 1 calc R . .
C28 C 0.3136(5) 0.3563(4) 0.3833(3) 0.0404(12) Uani 1 1 d . . .
C29 C 0.2411(4) 0.3557(4) 0.3363(3) 0.0376(11) Uani 1 1 d . . .
H29 H 0.1712 0.3614 0.3621 0.045 Uiso 1 1 calc R . .
C30 C 0.2722(4) 0.3467(3) 0.2507(3) 0.0352(11) Uani 1 1 d . . .
C31 C 0.3774(4) 0.3376(3) 0.2164(3) 0.0365(11) Uani 1 1 d . . .
H31 H 0.4021 0.3296 0.1596 0.044 Uiso 1 1 calc R . .
C32 C 0.4466(4) 0.3404(3) 0.2659(3) 0.0362(11) Uani 1 1 d . . .
C33 C 0.7045(5) 0.3880(5) 0.2311(5) 0.0666(19) Uani 1 1 d . . .
H33 H 0.7352 0.4186 0.2577 0.080 Uiso 1 1 calc R . .
C34 C 0.6040(5) 0.3848(4) 0.2695(4) 0.0556(15) Uani 1 1 d . . .
H34 H 0.5696 0.4122 0.3200 0.067 Uiso 1 1 calc R . .
C35 C 0.5556(4) 0.3400(4) 0.2308(3) 0.0411(12) Uani 1 1 d . . .
C36 C 0.6156(5) 0.2986(4) 0.1565(4) 0.0498(14) Uani 1 1 d . . .
H36 H 0.5883 0.2664 0.1284 0.060 Uiso 1 1 calc R . .
C37 C 0.7151(5) 0.3054(5) 0.1245(4) 0.0615(16) Uani 1 1 d . . .
H37 H 0.7532 0.2763 0.0752 0.074 Uiso 1 1 calc R . .
C38 C 0.1904(4) 0.3591(3) 0.1976(3) 0.0373(11) Uani 1 1 d . . .
C39 C 0.0969(5) 0.4501(4) 0.1989(4) 0.0495(14) Uani 1 1 d . . .
H39 H 0.0882 0.4985 0.2330 0.059 Uiso 1 1 calc R . .
C40 C 0.0169(5) 0.4701(4) 0.1507(4) 0.0613(17) Uani 1 1 d . . .
H40 H -0.0457 0.5300 0.1546 0.074 Uiso 1 1 calc R . .
C41 C 0.0293(5) 0.4027(4) 0.0978(4) 0.0618(17) Uani 1 1 d . . .
H41 H -0.0228 0.4173 0.0637 0.074 Uiso 1 1 calc R . .
C42 C 0.1205(5) 0.3124(4) 0.0957(4) 0.0525(15) Uani 1 1 d . . .
H42 H 0.1282 0.2660 0.0601 0.063 Uiso 1 1 calc R . .
C43 C 0.2011(4) 0.2877(4) 0.1442(3) 0.0357(11) Uani 1 1 d . . .
C44 C 0.2896(4) 0.1842(3) 0.1445(3) 0.0333(11) Uani 1 1 d . . .
C45 C -0.0316(6) -0.0186(6) 0.3928(4) 0.0661(18) Uani 1 1 d . . .
H45 H -0.0093 -0.0567 0.4429 0.079 Uiso 1 1 calc R . .
C46 C 0.0331(5) -0.0514(5) 0.3183(4) 0.0540(15) Uani 1 1 d . . .
H46 H 0.0959 -0.1113 0.3190 0.065 Uiso 1 1 calc R . .
C47 C 0.0040(5) 0.0055(4) 0.2421(4) 0.0480(13) Uani 1 1 d . . .
C48 C -0.0920(6) 0.0907(5) 0.2466(4) 0.0698(19) Uani 1 1 d . . .
H48 H -0.1166 0.1312 0.1978 0.084 Uiso 1 1 calc R . .
C49 C -0.1521(6) 0.1155(6) 0.3261(5) 0.086(2) Uani 1 1 d . . .
H49 H -0.2172 0.1731 0.3279 0.104 Uiso 1 1 calc R . .
C50 C 0.0747(4) -0.0200(4) 0.1586(3) 0.0419(12) Uani 1 1 d . . .
C51 C 0.1633(4) -0.1126(4) 0.1522(3) 0.0434(13) Uani 1 1 d . . .
H51 H 0.1785 -0.1609 0.1993 0.052 Uiso 1 1 calc R . .
C52 C 0.2297(4) -0.1329(4) 0.0744(3) 0.0381(11) Uani 1 1 d . . .
C53 C 0.2000(4) -0.0585(4) 0.0058(3) 0.0382(11) Uani 1 1 d . . .
H53 H 0.2410 -0.0693 -0.0475 0.046 Uiso 1 1 calc R . .
C54 C 0.1087(4) 0.0320(4) 0.0178(3) 0.0389(12) Uani 1 1 d . . .
C55 C -0.0368(6) 0.2839(5) -0.1025(5) 0.0667(18) Uani 1 1 d . . .
H55 H -0.0889 0.3479 -0.0898 0.080 Uiso 1 1 calc R . .
C56 C -0.0063(5) 0.2104(4) -0.0360(4) 0.0531(15) Uani 1 1 d . . .
H56 H -0.0381 0.2237 0.0190 0.064 Uiso 1 1 calc R . .
C57 C 0.0745(4) 0.1144(4) -0.0534(3) 0.0423(12) Uani 1 1 d . . .
C58 C 0.1164(5) 0.1012(5) -0.1360(4) 0.0520(14) Uani 1 1 d . . .
H58 H 0.1708 0.0390 -0.1506 0.062 Uiso 1 1 calc R . .
C59 C 0.0768(6) 0.1822(5) -0.1986(4) 0.0664(18) Uani 1 1 d . . .
H59 H 0.1062 0.1713 -0.2544 0.080 Uiso 1 1 calc R . .
C60 C 0.3276(4) -0.2295(4) 0.0688(3) 0.0351(11) Uani 1 1 d . . .
C61 C 0.3212(5) -0.3220(4) 0.1080(4) 0.0511(14) Uani 1 1 d . . .
H61 H 0.2543 -0.3226 0.1363 0.061 Uiso 1 1 calc R . .
C62 C 0.4116(6) -0.4128(4) 0.1058(4) 0.0572(16) Uani 1 1 d . . .
H62 H 0.4047 -0.4740 0.1306 0.069 Uiso 1 1 calc R . .
C63 C 0.5121(6) -0.4135(4) 0.0673(4) 0.0575(17) Uani 1 1 d . . .
H63 H 0.5737 -0.4744 0.0685 0.069 Uiso 1 1 calc R . .
C64 C 0.5212(5) -0.3240(4) 0.0269(3) 0.0458(13) Uani 1 1 d . . .
H64 H 0.5886 -0.3245 -0.0011 0.055 Uiso 1 1 calc R . .
C65 C 0.4296(4) -0.2322(3) 0.0277(3) 0.0341(11) Uani 1 1 d . . .
C66 C 0.4449(4) -0.1371(3) -0.0213(3) 0.0294(10) Uani 1 1 d . . .
O7 O 0.6656(3) -0.1246(3) 0.0898(2) 0.0454(9) Uani 1 1 d . . .
O8 O 0.7293(5) 0.6785(4) 0.1733(3) 0.0837(16) Uani 1 1 d . . .
O9 O 0.8996(9) 0.3667(8) 0.6653(6) 0.088(3) Uani 0.50 1 d P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O5 2.405(3) . ?
Nd1 O1 2.447(4) . ?
Nd1 O4 2.492(3) . ?
Nd1 O6 2.496(3) 2_655 ?
Nd1 O7 2.504(4) . ?
Nd1 O3 2.509(3) . ?
Nd1 O2 2.512(3) . ?
Nd1 N1 2.614(4) 2_656 ?
Nd1 O5 2.751(3) 2_655 ?
Nd1 C66 2.979(5) 2_655 ?
N1 C5 1.306(7) . ?
N1 C1 1.322(7) . ?
N1 Nd1 2.614(4) 2_656 ?
N2 C6 1.345(6) . ?
N2 C10 1.349(6) . ?
N3 C15 1.315(8) . ?
N3 C11 1.355(8) . ?
N4 C27 1.329(9) . ?
N4 C23 1.326(9) . ?
N5 C28 1.347(7) . ?
N5 C32 1.348(6) . ?
N6 C37 1.320(8) . ?
N6 C33 1.331(8) . ?
N7 C49 1.295(9) . ?
N7 C45 1.326(9) . ?
N8 C50 1.337(6) . ?
N8 C54 1.339(7) . ?
N9 C59 1.315(9) . ?
N9 C55 1.331(9) . ?
O1 C22 1.264(6) . ?
O2 C22 1.259(6) . ?
O3 C44 1.238(5) . ?
O4 C44 1.286(5) . ?
O5 C66 1.258(5) . ?
O5 Nd1 2.751(3) 2_655 ?
O6 C66 1.241(5) . ?
O6 Nd1 2.496(3) 2_655 ?
C1 C2 1.380(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(7) . ?
C3 C6 1.474(6) . ?
C4 C5 1.373(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(6) . ?
C8 C16 1.490(6) . ?
C9 C10 1.385(6) . ?
C9 H9 0.9300 . ?
C10 C13 1.483(7) . ?
C11 C12 1.369(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(7) . ?
C14 C15 1.375(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 C21 1.400(6) . ?
C17 C18 1.384(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.496(7) . ?
C23 C24 1.394(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(8) . ?
C25 C28 1.501(7) . ?
C26 C27 1.402(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.384(7) . ?
C29 C30 1.389(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(7) . ?
C30 C38 1.493(7) . ?
C31 C32 1.389(7) . ?
C31 H31 0.9300 . ?
C32 C35 1.468(7) . ?
C33 C34 1.391(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.396(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(7) . ?
C36 C37 1.379(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.399(7) . ?
C38 C43 1.418(7) . ?
C39 C40 1.388(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.360(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.479(7) . ?
C45 C46 1.377(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(8) . ?
C47 C50 1.504(7) . ?
C48 C49 1.403(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.383(7) . ?
C51 C52 1.397(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.396(7) . ?
C52 C60 1.476(7) . ?
C53 C54 1.391(7) . ?
C53 H53 0.9300 . ?
C54 C57 1.493(7) . ?
C55 C56 1.365(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.400(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.366(8) . ?
C58 C59 1.400(8) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.391(7) . ?
C60 C65 1.393(7) . ?
C61 C62 1.375(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.373(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.371(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.392(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.516(6) . ?
C66 Nd1 2.979(5) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Nd1 O1 91.21(12) . . ?
O5 Nd1 O4 76.04(11) . . ?
O1 Nd1 O4 87.33(12) . . ?
O5 Nd1 O6 115.00(10) . 2_655 ?
O1 Nd1 O6 144.93(11) . 2_655 ?
O4 Nd1 O6 77.67(12) . 2_655 ?
O5 Nd1 O7 80.91(11) . . ?
O1 Nd1 O7 124.79(11) . . ?
O4 Nd1 O7 140.75(11) . . ?
O6 Nd1 O7 84.03(12) 2_655 . ?
O5 Nd1 O3 125.66(11) . . ?
O1 Nd1 O3 74.17(12) . . ?
O4 Nd1 O3 51.78(10) . . ?
O6 Nd1 O3 71.62(12) 2_655 . ?
O7 Nd1 O3 149.53(12) . . ?
O5 Nd1 O2 84.84(11) . . ?
O1 Nd1 O2 52.47(11) . . ?
O4 Nd1 O2 135.14(12) . . ?
O6 Nd1 O2 146.56(12) 2_655 . ?
O7 Nd1 O2 72.36(12) . . ?
O3 Nd1 O2 119.90(11) . . ?
O5 Nd1 N1 158.37(12) . 2_656 ?
O1 Nd1 N1 85.85(13) . 2_656 ?
O4 Nd1 N1 125.11(12) . 2_656 ?
O6 Nd1 N1 77.62(12) 2_655 2_656 ?
O7 Nd1 N1 83.21(13) . 2_656 ?
O3 Nd1 N1 74.05(12) . 2_656 ?
O2 Nd1 N1 76.38(12) . 2_656 ?
O5 Nd1 O5 66.69(12) . 2_655 ?
O1 Nd1 O5 152.68(11) . 2_655 ?
O4 Nd1 O5 72.33(11) . 2_655 ?
O6 Nd1 O5 48.85(9) 2_655 2_655 ?
O7 Nd1 O5 69.49(10) . 2_655 ?
O3 Nd1 O5 104.98(10) . 2_655 ?
O2 Nd1 O5 135.09(10) . 2_655 ?
N1 Nd1 O5 120.64(12) 2_656 2_655 ?
O5 Nd1 C66 90.83(11) . 2_655 ?
O1 Nd1 C66 156.81(12) . 2_655 ?
O4 Nd1 C66 70.78(12) . 2_655 ?
O6 Nd1 C66 24.19(10) 2_655 2_655 ?
O7 Nd1 C66 78.32(12) . 2_655 ?
O3 Nd1 C66 85.94(12) . 2_655 ?
O2 Nd1 C66 150.68(12) . 2_655 ?
N1 Nd1 C66 100.26(13) 2_656 2_655 ?
O5 Nd1 C66 24.96(10) 2_655 2_655 ?
C5 N1 C1 115.6(5) . . ?
C5 N1 Nd1 125.3(3) . 2_656 ?
C1 N1 Nd1 118.9(3) . 2_656 ?
C6 N2 C10 117.5(4) . . ?
C15 N3 C11 115.0(5) . . ?
C27 N4 C23 115.6(6) . . ?
C28 N5 C32 118.1(4) . . ?
C37 N6 C33 115.9(6) . . ?
C49 N7 C45 116.3(6) . . ?
C50 N8 C54 117.7(4) . . ?
C59 N9 C55 114.8(5) . . ?
C22 O1 Nd1 94.1(3) . . ?
C22 O2 Nd1 91.2(3) . . ?
C44 O3 Nd1 94.2(3) . . ?
C44 O4 Nd1 93.7(3) . . ?
C66 O5 Nd1 154.1(3) . . ?
C66 O5 Nd1 87.7(3) . 2_655 ?
Nd1 O5 Nd1 113.31(12) . 2_655 ?
C66 O6 Nd1 100.3(3) . 2_655 ?
N1 C1 C2 123.6(5) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 114.7(5) . . ?
C4 C3 C6 123.1(4) . . ?
C2 C3 C6 122.2(4) . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 124.2(5) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C7 122.4(4) . . ?
N2 C6 C3 116.0(4) . . ?
C7 C6 C3 121.3(4) . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 117.5(4) . . ?
C7 C8 C16 118.9(4) . . ?
C9 C8 C16 123.0(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 C13 116.4(4) . . ?
C9 C10 C13 120.6(4) . . ?
N3 C11 C12 124.4(6) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 117.0(5) . . ?
C14 C13 C10 122.5(5) . . ?
C12 C13 C10 120.3(5) . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 125.6(6) . . ?
N3 C15 H15 117.2 . . ?
C14 C15 H15 117.2 . . ?
C17 C16 C21 118.8(4) . . ?
C17 C16 C8 116.6(4) . . ?
C21 C16 C8 124.5(4) . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.8(4) . . ?
C20 C21 C22 118.5(4) . . ?
C16 C21 C22 122.6(4) . . ?
O2 C22 O1 120.8(5) . . ?
O2 C22 C21 119.4(5) . . ?
O1 C22 C21 119.8(5) . . ?
N4 C23 C24 123.9(7) . . ?
N4 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 C28 119.5(5) . . ?
C24 C25 C28 123.0(5) . . ?
C25 C26 C27 117.8(6) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
N4 C27 C26 125.5(7) . . ?
N4 C27 H27 117.3 . . ?
C26 C27 H27 117.2 . . ?
N5 C28 C29 122.2(5) . . ?
N5 C28 C25 114.3(5) . . ?
C29 C28 C25 123.4(5) . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 116.9(5) . . ?
C31 C30 C38 122.2(4) . . ?
C29 C30 C38 120.5(5) . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
N5 C32 C31 121.8(5) . . ?
N5 C32 C35 115.6(4) . . ?
C31 C32 C35 122.5(5) . . ?
N6 C33 C34 124.7(6) . . ?
N6 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C35 C34 C33 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 115.9(5) . . ?
C34 C35 C32 121.1(5) . . ?
C36 C35 C32 123.0(5) . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N6 C37 C36 124.3(6) . . ?
N6 C37 H37 117.8 . . ?
C36 C37 H37 117.8 . . ?
C39 C38 C43 117.4(5) . . ?
C39 C38 C30 117.1(4) . . ?
C43 C38 C30 125.5(4) . . ?
C40 C39 C38 121.7(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 118.7(6) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C43 122.9(5) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C38 118.7(5) . . ?
C42 C43 C44 118.7(5) . . ?
C38 C43 C44 122.4(4) . . ?
O3 C44 O4 119.8(4) . . ?
O3 C44 C43 121.4(4) . . ?
O4 C44 C43 118.8(4) . . ?
N7 C45 C46 123.9(7) . . ?
N7 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C45 C46 C47 119.6(6) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 116.5(6) . . ?
C48 C47 C50 120.4(5) . . ?
C46 C47 C50 123.0(5) . . ?
C47 C48 C49 118.7(7) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
N7 C49 C48 125.0(7) . . ?
N7 C49 H49 117.5 . . ?
C48 C49 H49 117.5 . . ?
N8 C50 C51 123.3(5) . . ?
N8 C50 C47 116.1(5) . . ?
C51 C50 C47 120.6(5) . . ?
C50 C51 C52 119.4(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 117.3(5) . . ?
C53 C52 C60 123.5(5) . . ?
C51 C52 C60 119.2(4) . . ?
C54 C53 C52 119.4(5) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
N8 C54 C53 122.8(5) . . ?
N8 C54 C57 115.8(5) . . ?
C53 C54 C57 121.4(5) . . ?
N9 C55 C56 126.4(6) . . ?
N9 C55 H55 116.8 . . ?
C56 C55 H55 116.8 . . ?
C55 C56 C57 117.8(6) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C58 C57 C56 117.2(5) . . ?
C58 C57 C54 123.6(5) . . ?
C56 C57 C54 119.1(5) . . ?
C57 C58 C59 119.4(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
N9 C59 C58 124.3(6) . . ?
N9 C59 H59 117.9 . . ?
C58 C59 H59 117.9 . . ?
C61 C60 C65 117.3(5) . . ?
C61 C60 C52 120.2(5) . . ?
C65 C60 C52 122.5(4) . . ?
C62 C61 C60 121.5(6) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 119.6(5) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C63 C64 C65 120.1(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C60 121.0(5) . . ?
C64 C65 C66 117.1(5) . . ?
C60 C65 C66 121.8(4) . . ?
O6 C66 O5 121.7(4) . . ?
O6 C66 C65 118.1(4) . . ?
O5 C66 C65 120.2(4) . . ?
O6 C66 Nd1 55.5(2) . 2_655 ?
O5 C66 Nd1 67.3(2) . 2_655 ?
C65 C66 Nd1 165.5(3) . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Nd1 O1 C22 89.2(3) . . . . ?
O4 Nd1 O1 C22 165.1(3) . . . . ?
O6 Nd1 O1 C22 -130.9(3) 2_655 . . . ?
O7 Nd1 O1 C22 9.4(3) . . . . ?
O3 Nd1 O1 C22 -144.0(3) . . . . ?
O2 Nd1 O1 C22 6.6(3) . . . . ?
N1 Nd1 O1 C22 -69.4(3) 2_656 . . . ?
O5 Nd1 O1 C22 123.9(3) 2_655 . . . ?
C66 Nd1 O1 C22 -175.9(3) 2_655 . . . ?
O5 Nd1 O2 C22 -102.1(3) . . . . ?
O1 Nd1 O2 C22 -6.6(3) . . . . ?
O4 Nd1 O2 C22 -37.9(3) . . . . ?
O6 Nd1 O2 C22 128.6(3) 2_655 . . . ?
O7 Nd1 O2 C22 175.8(3) . . . . ?
O3 Nd1 O2 C22 26.4(3) . . . . ?
N1 Nd1 O2 C22 88.7(3) 2_656 . . . ?
O5 Nd1 O2 C22 -151.4(3) 2_655 . . . ?
C66 Nd1 O2 C22 175.4(3) 2_655 . . . ?
O5 Nd1 O3 C44 -23.4(3) . . . . ?
O1 Nd1 O3 C44 -103.3(3) . . . . ?
O4 Nd1 O3 C44 -4.0(3) . . . . ?
O6 Nd1 O3 C44 84.6(3) 2_655 . . . ?
O7 Nd1 O3 C44 123.3(3) . . . . ?
O2 Nd1 O3 C44 -130.0(3) . . . . ?
N1 Nd1 O3 C44 166.6(3) 2_656 . . . ?
O5 Nd1 O3 C44 48.4(3) 2_655 . . . ?
C66 Nd1 O3 C44 64.7(3) 2_655 . . . ?
O5 Nd1 O4 C44 167.6(3) . . . . ?
O1 Nd1 O4 C44 75.7(3) . . . . ?
O6 Nd1 O4 C44 -72.4(3) 2_655 . . . ?
O7 Nd1 O4 C44 -136.6(3) . . . . ?
O3 Nd1 O4 C44 3.8(3) . . . . ?
O2 Nd1 O4 C44 100.0(3) . . . . ?
N1 Nd1 O4 C44 -7.3(4) 2_656 . . . ?
O5 Nd1 O4 C44 -122.8(3) 2_655 . . . ?
C66 Nd1 O4 C44 -96.5(3) 2_655 . . . ?
O1 Nd1 O5 C66 -54.7(7) . . . . ?
O4 Nd1 O5 C66 -141.6(7) . . . . ?
O6 Nd1 O5 C66 149.4(7) 2_655 . . . ?
O7 Nd1 O5 C66 70.4(7) . . . . ?
O3 Nd1 O5 C66 -126.0(7) . . . . ?
O2 Nd1 O5 C66 -2.5(7) . . . . ?
N1 Nd1 O5 C66 27.1(9) 2_656 . . . ?
O5 Nd1 O5 C66 141.9(8) 2_655 . . . ?
C66 Nd1 O5 C66 148.4(7) 2_655 . . . ?
O1 Nd1 O5 Nd1 163.45(13) . . . 2_655 ?
O4 Nd1 O5 Nd1 76.50(14) . . . 2_655 ?
O6 Nd1 O5 Nd1 7.52(17) 2_655 . . 2_655 ?
O7 Nd1 O5 Nd1 -71.49(14) . . . 2_655 ?
O3 Nd1 O5 Nd1 92.14(16) . . . 2_655 ?
O2 Nd1 O5 Nd1 -144.41(14) . . . 2_655 ?
N1 Nd1 O5 Nd1 -114.8(3) 2_656 . . 2_655 ?
O5 Nd1 O5 Nd1 0.0 2_655 . . 2_655 ?
C66 Nd1 O5 Nd1 6.55(14) 2_655 . . 2_655 ?
C5 N1 C1 C2 0.9(12) . . . . ?
Nd1 N1 C1 C2 176.7(7) 2_656 . . . ?
N1 C1 C2 C3 -4.0(14) . . . . ?
C1 C2 C3 C4 5.1(11) . . . . ?
C1 C2 C3 C6 -174.9(7) . . . . ?
C2 C3 C4 C5 -3.7(10) . . . . ?
C6 C3 C4 C5 176.3(6) . . . . ?
C1 N1 C5 C4 0.6(10) . . . . ?
Nd1 N1 C5 C4 -174.9(5) 2_656 . . . ?
C3 C4 C5 N1 0.9(11) . . . . ?
C10 N2 C6 C7 -2.4(7) . . . . ?
C10 N2 C6 C3 -176.3(4) . . . . ?
C4 C3 C6 N2 1.8(8) . . . . ?
C2 C3 C6 N2 -178.2(6) . . . . ?
C4 C3 C6 C7 -172.2(6) . . . . ?
C2 C3 C6 C7 7.7(9) . . . . ?
N2 C6 C7 C8 1.3(8) . . . . ?
C3 C6 C7 C8 174.9(5) . . . . ?
C6 C7 C8 C9 1.5(8) . . . . ?
C6 C7 C8 C16 -169.8(5) . . . . ?
C7 C8 C9 C10 -3.1(7) . . . . ?
C16 C8 C9 C10 167.9(5) . . . . ?
C6 N2 C10 C9 0.7(7) . . . . ?
C6 N2 C10 C13 174.6(4) . . . . ?
C8 C9 C10 N2 2.1(8) . . . . ?
C8 C9 C10 C13 -171.6(5) . . . . ?
C15 N3 C11 C12 0.8(10) . . . . ?
N3 C11 C12 C13 -1.1(10) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C11 C12 C13 C10 -174.6(5) . . . . ?
N2 C10 C13 C14 158.3(5) . . . . ?
C9 C10 C13 C14 -27.7(8) . . . . ?
N2 C10 C13 C12 -26.3(7) . . . . ?
C9 C10 C13 C12 147.8(5) . . . . ?
C12 C13 C14 C15 -0.9(8) . . . . ?
C10 C13 C14 C15 174.7(5) . . . . ?
C11 N3 C15 C14 -0.6(10) . . . . ?
C13 C14 C15 N3 0.7(10) . . . . ?
C7 C8 C16 C17 57.4(7) . . . . ?
C9 C8 C16 C17 -113.5(6) . . . . ?
C7 C8 C16 C21 -118.5(5) . . . . ?
C9 C8 C16 C21 70.6(7) . . . . ?
C21 C16 C17 C18 -1.8(8) . . . . ?
C8 C16 C17 C18 -178.0(5) . . . . ?
C16 C17 C18 C19 1.8(10) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C18 C19 C20 C21 -3.4(10) . . . . ?
C19 C20 C21 C16 3.4(8) . . . . ?
C19 C20 C21 C22 -179.2(6) . . . . ?
C17 C16 C21 C20 -0.8(7) . . . . ?
C8 C16 C21 C20 175.1(5) . . . . ?
C17 C16 C21 C22 -178.1(5) . . . . ?
C8 C16 C21 C22 -2.3(8) . . . . ?
Nd1 O2 C22 O1 11.9(5) . . . . ?
Nd1 O2 C22 C21 -166.3(4) . . . . ?
Nd1 O1 C22 O2 -12.3(5) . . . . ?
Nd1 O1 C22 C21 165.9(4) . . . . ?
C20 C21 C22 O2 -49.9(7) . . . . ?
C16 C21 C22 O2 127.5(5) . . . . ?
C20 C21 C22 O1 131.9(5) . . . . ?
C16 C21 C22 O1 -50.7(7) . . . . ?
C27 N4 C23 C24 0.6(10) . . . . ?
N4 C23 C24 C25 0.7(10) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C23 C24 C25 C28 178.1(5) . . . . ?
C24 C25 C26 C27 1.6(8) . . . . ?
C28 C25 C26 C27 -178.3(5) . . . . ?
C23 N4 C27 C26 -0.8(10) . . . . ?
C25 C26 C27 N4 -0.4(10) . . . . ?
C32 N5 C28 C29 -0.1(7) . . . . ?
C32 N5 C28 C25 179.1(4) . . . . ?
C26 C25 C28 N5 -7.0(7) . . . . ?
C24 C25 C28 N5 173.1(5) . . . . ?
C26 C25 C28 C29 172.1(5) . . . . ?
C24 C25 C28 C29 -7.8(7) . . . . ?
N5 C28 C29 C30 0.4(7) . . . . ?
C25 C28 C29 C30 -178.7(4) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C28 C29 C30 C38 -172.3(4) . . . . ?
C29 C30 C31 C32 -1.6(7) . . . . ?
C38 C30 C31 C32 171.1(4) . . . . ?
C28 N5 C32 C31 -1.1(7) . . . . ?
C28 N5 C32 C35 175.7(4) . . . . ?
C30 C31 C32 N5 2.0(7) . . . . ?
C30 C31 C32 C35 -174.6(4) . . . . ?
C37 N6 C33 C34 -1.6(10) . . . . ?
N6 C33 C34 C35 -0.4(11) . . . . ?
C33 C34 C35 C36 1.9(8) . . . . ?
C33 C34 C35 C32 -176.2(5) . . . . ?
N5 C32 C35 C34 -24.3(7) . . . . ?
C31 C32 C35 C34 152.5(5) . . . . ?
N5 C32 C35 C36 157.8(5) . . . . ?
C31 C32 C35 C36 -25.4(8) . . . . ?
C34 C35 C36 C37 -1.4(8) . . . . ?
C32 C35 C36 C37 176.6(5) . . . . ?
C33 N6 C37 C36 2.1(10) . . . . ?
C35 C36 C37 N6 -0.7(10) . . . . ?
C31 C30 C38 C39 -117.5(6) . . . . ?
C29 C30 C38 C39 55.0(7) . . . . ?
C31 C30 C38 C43 60.6(7) . . . . ?
C29 C30 C38 C43 -127.0(5) . . . . ?
C43 C38 C39 C40 0.6(9) . . . . ?
C30 C38 C39 C40 178.8(5) . . . . ?
C38 C39 C40 C41 -2.6(10) . . . . ?
C39 C40 C41 C42 2.7(11) . . . . ?
C40 C41 C42 C43 -1.0(11) . . . . ?
C41 C42 C43 C38 -1.0(9) . . . . ?
C41 C42 C43 C44 173.3(6) . . . . ?
C39 C38 C43 C42 1.1(8) . . . . ?
C30 C38 C43 C42 -176.9(5) . . . . ?
C39 C38 C43 C44 -173.0(5) . . . . ?
C30 C38 C43 C44 9.0(8) . . . . ?
Nd1 O3 C44 O4 7.0(5) . . . . ?
Nd1 O3 C44 C43 -175.5(4) . . . . ?
Nd1 O4 C44 O3 -7.0(5) . . . . ?
Nd1 O4 C44 C43 175.4(4) . . . . ?
C42 C43 C44 O3 -150.0(5) . . . . ?
C38 C43 C44 O3 24.1(8) . . . . ?
C42 C43 C44 O4 27.5(7) . . . . ?
C38 C43 C44 O4 -158.4(5) . . . . ?
C49 N7 C45 C46 -0.2(11) . . . . ?
N7 C45 C46 C47 2.0(10) . . . . ?
C45 C46 C47 C48 -2.4(9) . . . . ?
C45 C46 C47 C50 174.8(6) . . . . ?
C46 C47 C48 C49 1.2(10) . . . . ?
C50 C47 C48 C49 -176.0(6) . . . . ?
C45 N7 C49 C48 -1.0(13) . . . . ?
C47 C48 C49 N7 0.5(13) . . . . ?
C54 N8 C50 C51 -1.0(8) . . . . ?
C54 N8 C50 C47 179.0(4) . . . . ?
C48 C47 C50 N8 9.0(8) . . . . ?
C46 C47 C50 N8 -168.0(5) . . . . ?
C48 C47 C50 C51 -171.1(6) . . . . ?
C46 C47 C50 C51 11.9(8) . . . . ?
N8 C50 C51 C52 2.0(8) . . . . ?
C47 C50 C51 C52 -177.9(5) . . . . ?
C50 C51 C52 C53 -2.1(7) . . . . ?
C50 C51 C52 C60 176.7(5) . . . . ?
C51 C52 C53 C54 1.3(7) . . . . ?
C60 C52 C53 C54 -177.4(5) . . . . ?
C50 N8 C54 C53 0.1(7) . . . . ?
C50 N8 C54 C57 -179.5(4) . . . . ?
C52 C53 C54 N8 -0.3(8) . . . . ?
C52 C53 C54 C57 179.3(5) . . . . ?
C59 N9 C55 C56 -2.0(11) . . . . ?
N9 C55 C56 C57 1.9(10) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
C55 C56 C57 C54 -179.2(5) . . . . ?
N8 C54 C57 C58 -168.6(5) . . . . ?
C53 C54 C57 C58 11.8(8) . . . . ?
N8 C54 C57 C56 10.2(7) . . . . ?
C53 C54 C57 C56 -169.4(5) . . . . ?
C56 C57 C58 C59 -0.6(8) . . . . ?
C54 C57 C58 C59 178.1(5) . . . . ?
C55 N9 C59 C58 0.7(10) . . . . ?
C57 C58 C59 N9 0.5(10) . . . . ?
C53 C52 C60 C61 -135.8(5) . . . . ?
C51 C52 C60 C61 45.5(7) . . . . ?
C53 C52 C60 C65 46.6(7) . . . . ?
C51 C52 C60 C65 -132.1(5) . . . . ?
C65 C60 C61 C62 -0.4(8) . . . . ?
C52 C60 C61 C62 -178.2(5) . . . . ?
C60 C61 C62 C63 2.5(9) . . . . ?
C61 C62 C63 C64 -3.5(9) . . . . ?
C62 C63 C64 C65 2.4(9) . . . . ?
C63 C64 C65 C60 -0.3(8) . . . . ?
C63 C64 C65 C66 -177.6(5) . . . . ?
C61 C60 C65 C64 -0.7(7) . . . . ?
C52 C60 C65 C64 177.1(4) . . . . ?
C61 C60 C65 C66 176.4(4) . . . . ?
C52 C60 C65 C66 -5.8(7) . . . . ?
Nd1 O6 C66 O5 13.3(5) 2_655 . . . ?
Nd1 O6 C66 C65 -164.7(4) 2_655 . . . ?
Nd1 O5 C66 O6 -157.3(5) . . . . ?
Nd1 O5 C66 O6 -11.8(4) 2_655 . . . ?
Nd1 O5 C66 C65 20.6(10) . . . . ?
Nd1 O5 C66 C65 166.1(4) 2_655 . . . ?
Nd1 O5 C66 Nd1 -145.4(7) . . . 2_655 ?
C64 C65 C66 O6 73.1(6) . . . . ?
C60 C65 C66 O6 -104.1(5) . . . . ?
C64 C65 C66 O5 -104.9(5) . . . . ?
C60 C65 C66 O5 77.9(6) . . . . ?
C64 C65 C66 Nd1 12.8(14) . . . 2_655 ?
C60 C65 C66 Nd1 -164.4(10) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1251_0m
_database_code_depnum_ccdc_archive 'CCDC 1445066'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H84 N18 O17 Sm2'
_chemical_formula_weight         2494.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6332(18)
_cell_length_b                   14.3983(19)
_cell_length_c                   16.347(2)
_cell_angle_alpha                78.969(3)
_cell_angle_beta                 77.335(3)
_cell_angle_gamma                65.518(2)
_cell_volume                     2831.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    892
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      16.82

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1262
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14346
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9900
_reflns_number_gt                6389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9900
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.02878(3) 0.50949(3) 0.36472(2) 0.03347(14) Uani 1 1 d . . .
N1 N -0.2594(6) 0.1505(6) 0.3414(6) 0.070(2) Uani 1 1 d . . .
N2 N 0.0845(5) 0.1513(4) 0.1506(4) 0.0393(16) Uani 1 1 d . . .
N3 N 0.2556(7) 0.1288(6) -0.1522(5) 0.069(2) Uani 1 1 d . . .
N4 N 0.0436(5) 0.4829(5) -0.2289(4) 0.0438(17) Uani 1 1 d . . .
N5 N 0.2555(5) 0.4078(5) 0.0089(4) 0.0389(16) Uani 1 1 d . . .
N6 N 0.5936(6) 0.1479(6) 0.1247(7) 0.076(3) Uani 1 1 d . . .
N7 N 0.6211(9) 0.4376(8) 0.1015(6) 0.088(3) Uani 1 1 d . . .
N8 N 0.4519(5) 0.4484(5) 0.4065(5) 0.0495(18) Uani 1 1 d . . .
N9 N 0.4979(8) 0.2283(7) 0.6832(6) 0.077(3) Uani 1 1 d . . .
O1 O 0.1824(4) 0.3655(4) 0.4209(3) 0.0480(15) Uani 1 1 d . . .
O2 O 0.1626(4) 0.3577(4) 0.2934(3) 0.0419(13) Uani 1 1 d . . .
O3 O -0.0006(4) 0.6863(4) 0.2950(3) 0.0466(14) Uani 1 1 d . . .
O4 O 0.1621(4) 0.5667(4) 0.2732(3) 0.0468(14) Uani 1 1 d . . .
O5 O 0.0523(4) 0.5698(4) 0.4809(3) 0.0383(13) Uani 1 1 d . . .
O6 O 0.0407(4) 0.6287(4) 0.5985(3) 0.0435(13) Uani 1 1 d . . .
C1 C -0.2144(7) 0.1952(8) 0.3755(6) 0.067(3) Uani 1 1 d . . .
H1 H -0.2524 0.2251 0.4247 0.080 Uiso 1 1 calc R . .
C2 C -0.1154(7) 0.2008(6) 0.3435(5) 0.052(2) Uani 1 1 d . . .
H2 H -0.0869 0.2317 0.3719 0.062 Uiso 1 1 calc R . .
C3 C -0.0564(7) 0.1596(6) 0.2676(5) 0.048(2) Uani 1 1 d . . .
C4 C -0.1054(7) 0.1132(7) 0.2316(6) 0.061(3) Uani 1 1 d . . .
H4 H -0.0707 0.0832 0.1820 0.073 Uiso 1 1 calc R . .
C5 C -0.2047(7) 0.1118(7) 0.2695(7) 0.069(3) Uani 1 1 d . . .
H5 H -0.2362 0.0816 0.2433 0.083 Uiso 1 1 calc R . .
C6 C 0.0538(6) 0.1598(5) 0.2336(5) 0.0378(19) Uani 1 1 d . . .
C7 C 0.1234(6) 0.1616(6) 0.2848(5) 0.041(2) Uani 1 1 d . . .
H7 H 0.0995 0.1685 0.3420 0.050 Uiso 1 1 calc R . .
C8 C 0.2280(6) 0.1531(5) 0.2484(5) 0.0365(18) Uani 1 1 d . . .
C9 C 0.2594(6) 0.1436(5) 0.1623(5) 0.0399(19) Uani 1 1 d . . .
H9 H 0.3295 0.1370 0.1362 0.048 Uiso 1 1 calc R . .
C10 C 0.1852(7) 0.1440(6) 0.1159(5) 0.046(2) Uani 1 1 d . . .
C11 C 0.1591(8) 0.1422(8) -0.1070(6) 0.074(3) Uani 1 1 d . . .
H11 H 0.1041 0.1482 -0.1352 0.089 Uiso 1 1 calc R . .
C12 C 0.1326(8) 0.1481(7) -0.0212(5) 0.061(3) Uani 1 1 d . . .
H12 H 0.0617 0.1603 0.0062 0.073 Uiso 1 1 calc R . .
C13 C 0.2131(7) 0.1357(6) 0.0233(5) 0.043(2) Uani 1 1 d . . .
C14 C 0.3163(7) 0.1184(6) -0.0220(5) 0.054(2) Uani 1 1 d . . .
H14 H 0.3733 0.1089 0.0055 0.065 Uiso 1 1 calc R . .
C15 C 0.3340(8) 0.1155(7) -0.1075(6) 0.066(3) Uani 1 1 d . . .
H15 H 0.4041 0.1036 -0.1366 0.079 Uiso 1 1 calc R . .
C16 C 0.3101(6) 0.1409(6) 0.3031(5) 0.0369(18) Uani 1 1 d . . .
C17 C 0.4030(7) 0.0507(6) 0.3015(5) 0.049(2) Uani 1 1 d . . .
H17 H 0.4126 0.0027 0.2666 0.059 Uiso 1 1 calc R . .
C18 C 0.4819(7) 0.0305(7) 0.3507(6) 0.063(3) Uani 1 1 d . . .
H18 H 0.5431 -0.0308 0.3489 0.076 Uiso 1 1 calc R . .
C19 C 0.4704(7) 0.1003(7) 0.4020(6) 0.065(3) Uani 1 1 d . . .
H19 H 0.5241 0.0873 0.4341 0.078 Uiso 1 1 calc R . .
C20 C 0.3782(6) 0.1901(7) 0.4056(5) 0.053(2) Uani 1 1 d . . .
H20 H 0.3691 0.2367 0.4418 0.063 Uiso 1 1 calc R . .
C21 C 0.2980(6) 0.2121(6) 0.3555(5) 0.0364(19) Uani 1 1 d . . .
C22 C 0.2086(6) 0.3176(6) 0.3563(5) 0.0362(18) Uani 1 1 d . . .
C23 C 0.0071(9) 0.5659(7) -0.1899(7) 0.092(4) Uani 1 1 d . . .
H23 H -0.0488 0.6240 -0.2101 0.111 Uiso 1 1 calc R . .
C24 C 0.0463(9) 0.5722(7) -0.1217(7) 0.087(4) Uani 1 1 d . . .
H24 H 0.0179 0.6336 -0.0979 0.105 Uiso 1 1 calc R . .
C25 C 0.1274(6) 0.4882(6) -0.0883(5) 0.0378(19) Uani 1 1 d . . .
C26 C 0.1607(7) 0.4022(7) -0.1257(5) 0.061(3) Uani 1 1 d . . .
H26 H 0.2123 0.3417 -0.1039 0.073 Uiso 1 1 calc R . .
C27 C 0.1197(8) 0.4023(7) -0.1954(6) 0.064(3) Uani 1 1 d . . .
H27 H 0.1474 0.3417 -0.2203 0.077 Uiso 1 1 calc R . .
C28 C 0.1746(6) 0.4942(6) -0.0167(5) 0.0358(19) Uani 1 1 d . . .
C29 C 0.1438(6) 0.5840(6) 0.0163(5) 0.0389(19) Uani 1 1 d . . .
H29 H 0.0875 0.6423 -0.0031 0.047 Uiso 1 1 calc R . .
C30 C 0.1946(6) 0.5895(6) 0.0777(5) 0.0385(19) Uani 1 1 d . . .
C31 C 0.2739(6) 0.5004(6) 0.1062(4) 0.0377(19) Uani 1 1 d . . .
H31 H 0.3078 0.4998 0.1500 0.045 Uiso 1 1 calc R . .
C32 C 0.3035(6) 0.4117(6) 0.0703(5) 0.0392(19) Uani 1 1 d . . .
C33 C 0.5566(8) 0.1685(7) 0.0524(7) 0.074(3) Uani 1 1 d . . .
H33 H 0.5964 0.1242 0.0114 0.088 Uiso 1 1 calc R . .
C34 C 0.4629(7) 0.2513(6) 0.0329(6) 0.054(2) Uani 1 1 d . . .
H34 H 0.4427 0.2623 -0.0200 0.065 Uiso 1 1 calc R . .
C35 C 0.3997(6) 0.3175(6) 0.0931(5) 0.042(2) Uani 1 1 d . . .
C36 C 0.4357(7) 0.2962(6) 0.1700(5) 0.050(2) Uani 1 1 d . . .
H36 H 0.3962 0.3380 0.2126 0.060 Uiso 1 1 calc R . .
C37 C 0.5310(7) 0.2121(8) 0.1831(6) 0.066(3) Uani 1 1 d . . .
H37 H 0.5532 0.1990 0.2355 0.079 Uiso 1 1 calc R . .
C38 C 0.1720(6) 0.6931(5) 0.1019(5) 0.0366(18) Uani 1 1 d . . .
C39 C 0.1940(7) 0.7644(7) 0.0376(5) 0.057(2) Uani 1 1 d . . .
H39 H 0.2237 0.7444 -0.0162 0.069 Uiso 1 1 calc R . .
C40 C 0.1743(7) 0.8605(6) 0.0502(6) 0.057(2) Uani 1 1 d . . .
H40 H 0.1923 0.9054 0.0066 0.069 Uiso 1 1 calc R . .
C41 C 0.1272(7) 0.8906(6) 0.1287(6) 0.063(3) Uani 1 1 d . . .
H41 H 0.1115 0.9574 0.1378 0.075 Uiso 1 1 calc R . .
C42 C 0.1025(7) 0.8246(6) 0.1943(5) 0.049(2) Uani 1 1 d . . .
H42 H 0.0711 0.8469 0.2473 0.059 Uiso 1 1 calc R . .
C43 C 0.1239(6) 0.7250(6) 0.1820(5) 0.0351(18) Uani 1 1 d . . .
C44 C 0.0937(7) 0.6562(6) 0.2542(5) 0.0359(19) Uani 1 1 d . . .
C45 C 0.5307(8) 0.5182(8) 0.1065(6) 0.070(3) Uani 1 1 d . . .
H45 H 0.5081 0.5565 0.0565 0.084 Uiso 1 1 calc R . .
C46 C 0.4653(8) 0.5511(7) 0.1824(6) 0.059(2) Uani 1 1 d . . .
H46 H 0.4021 0.6107 0.1822 0.071 Uiso 1 1 calc R . .
C47 C 0.4953(7) 0.4944(7) 0.2576(6) 0.050(2) Uani 1 1 d . . .
C48 C 0.5913(8) 0.4101(8) 0.2533(7) 0.078(3) Uani 1 1 d . . .
H48 H 0.6162 0.3699 0.3020 0.093 Uiso 1 1 calc R . .
C49 C 0.6508(8) 0.3860(9) 0.1738(9) 0.088(4) Uani 1 1 d . . .
H49 H 0.7166 0.3291 0.1716 0.106 Uiso 1 1 calc R . .
C50 C 0.4247(6) 0.5216(6) 0.3402(5) 0.043(2) Uani 1 1 d . . .
C51 C 0.3363(6) 0.6132(6) 0.3476(5) 0.044(2) Uani 1 1 d . . .
H51 H 0.3205 0.6619 0.3008 0.053 Uiso 1 1 calc R . .
C52 C 0.2704(6) 0.6328(6) 0.4256(5) 0.0393(19) Uani 1 1 d . . .
C53 C 0.2997(6) 0.5594(6) 0.4936(5) 0.040(2) Uani 1 1 d . . .
H53 H 0.2590 0.5708 0.5470 0.048 Uiso 1 1 calc R . .
C54 C 0.3907(6) 0.4682(6) 0.4818(5) 0.0403(19) Uani 1 1 d . . .
C55 C 0.5367(7) 0.2154(7) 0.6020(8) 0.070(3) Uani 1 1 d . . .
H55 H 0.5896 0.1519 0.5885 0.084 Uiso 1 1 calc R . .
C56 C 0.5020(7) 0.2916(7) 0.5372(6) 0.058(2) Uani 1 1 d . . .
H56 H 0.5315 0.2784 0.4817 0.069 Uiso 1 1 calc R . .
C57 C 0.4243(6) 0.3871(7) 0.5536(6) 0.046(2) Uani 1 1 d . . .
C58 C 0.3826(7) 0.3986(7) 0.6360(6) 0.058(2) Uani 1 1 d . . .
H58 H 0.3271 0.4603 0.6508 0.069 Uiso 1 1 calc R . .
C59 C 0.4223(8) 0.3188(9) 0.6984(7) 0.071(3) Uani 1 1 d . . .
H59 H 0.3935 0.3303 0.7543 0.085 Uiso 1 1 calc R . .
C60 C 0.1709(7) 0.7320(6) 0.4310(5) 0.041(2) Uani 1 1 d . . .
C61 C 0.1772(8) 0.8226(6) 0.3934(5) 0.051(2) Uani 1 1 d . . .
H61 H 0.2442 0.8231 0.3654 0.062 Uiso 1 1 calc R . .
C62 C 0.0876(8) 0.9130(6) 0.3955(6) 0.057(3) Uani 1 1 d . . .
H62 H 0.0946 0.9742 0.3710 0.069 Uiso 1 1 calc R . .
C63 C -0.0124(8) 0.9133(6) 0.4340(6) 0.058(3) Uani 1 1 d . . .
H63 H -0.0738 0.9743 0.4337 0.070 Uiso 1 1 calc R . .
C64 C -0.0221(7) 0.8219(6) 0.4736(5) 0.047(2) Uani 1 1 d . . .
H64 H -0.0898 0.8222 0.5004 0.056 Uiso 1 1 calc R . .
C65 C 0.0700(6) 0.7302(6) 0.4727(4) 0.0344(18) Uani 1 1 d . . .
C66 C 0.0546(6) 0.6366(5) 0.5204(5) 0.0329(18) Uani 1 1 d . . .
O7 O -0.1632(4) 0.6212(4) 0.4104(3) 0.0456(14) Uani 1 1 d . . .
O8 O 0.2285(5) 0.1807(5) 0.6726(4) 0.083(2) Uani 1 1 d . . .
O9 O 0.5995(12) 0.1364(11) 0.8343(9) 0.100(5) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O5 2.365(5) . ?
Sm1 O4 2.407(5) . ?
Sm1 O1 2.458(5) . ?
Sm1 O6 2.464(5) 2_566 ?
Sm1 O7 2.471(5) . ?
Sm1 O3 2.487(5) . ?
Sm1 O2 2.490(5) . ?
Sm1 N4 2.587(6) 2_565 ?
Sm1 O5 2.759(5) 2_566 ?
Sm1 C66 2.963(8) 2_566 ?
N1 C1 1.311(11) . ?
N1 C5 1.329(11) . ?
N2 C10 1.334(9) . ?
N2 C6 1.342(9) . ?
N3 C11 1.316(11) . ?
N3 C15 1.353(11) . ?
N4 C27 1.316(9) . ?
N4 C23 1.321(9) . ?
N4 Sm1 2.587(6) 2_565 ?
N5 C32 1.334(9) . ?
N5 C28 1.343(8) . ?
N6 C33 1.320(12) . ?
N6 C37 1.349(11) . ?
N7 C45 1.296(11) . ?
N7 C49 1.318(13) . ?
N8 C54 1.335(9) . ?
N8 C50 1.355(10) . ?
N9 C59 1.312(11) . ?
N9 C55 1.336(12) . ?
O1 C22 1.275(8) . ?
O2 C22 1.240(8) . ?
O3 C44 1.248(9) . ?
O4 C44 1.266(8) . ?
O5 C66 1.270(8) . ?
O5 Sm1 2.759(5) 2_566 ?
O6 C66 1.240(8) . ?
O6 Sm1 2.464(5) 2_566 ?
C1 C2 1.366(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.410(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(11) . ?
C3 C6 1.483(11) . ?
C4 C5 1.366(12) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.407(10) . ?
C7 C8 1.384(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(10) . ?
C8 C16 1.515(10) . ?
C9 C10 1.390(10) . ?
C9 H9 0.9300 . ?
C10 C13 1.494(11) . ?
C11 C12 1.379(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(11) . ?
C14 C15 1.373(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.388(9) . ?
C16 C21 1.396(9) . ?
C17 C18 1.385(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.404(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.503(10) . ?
C23 C24 1.370(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.346(10) . ?
C25 C28 1.485(9) . ?
C26 C27 1.374(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.364(9) . ?
C29 C30 1.369(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(9) . ?
C30 C38 1.506(10) . ?
C31 C32 1.376(9) . ?
C31 H31 0.9300 . ?
C32 C35 1.499(10) . ?
C33 C34 1.388(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(11) . ?
C36 C37 1.386(11) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.397(10) . ?
C38 C43 1.400(10) . ?
C39 C40 1.344(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.373(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.491(10) . ?
C45 C46 1.395(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.366(11) . ?
C47 C50 1.491(11) . ?
C48 C49 1.395(13) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.374(10) . ?
C51 C52 1.392(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(10) . ?
C52 C60 1.509(10) . ?
C53 C54 1.394(10) . ?
C53 H53 0.9300 . ?
C54 C57 1.490(11) . ?
C55 C56 1.375(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.377(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.354(11) . ?
C58 C59 1.390(12) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.360(11) . ?
C60 C65 1.404(10) . ?
C61 C62 1.366(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.369(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.396(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.394(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.492(10) . ?
C66 Sm1 2.963(8) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Sm1 O4 90.77(17) . . ?
O5 Sm1 O1 75.79(16) . . ?
O4 Sm1 O1 87.13(18) . . ?
O5 Sm1 O6 115.10(17) . 2_566 ?
O4 Sm1 O6 145.12(17) . 2_566 ?
O1 Sm1 O6 77.83(18) . 2_566 ?
O5 Sm1 O7 80.93(16) . . ?
O4 Sm1 O7 125.05(18) . . ?
O1 Sm1 O7 140.43(17) . . ?
O6 Sm1 O7 83.83(17) 2_566 . ?
O5 Sm1 O3 84.12(17) . . ?
O4 Sm1 O3 52.75(17) . . ?
O1 Sm1 O3 134.87(18) . . ?
O6 Sm1 O3 146.83(17) 2_566 . ?
O7 Sm1 O3 72.35(17) . . ?
O5 Sm1 O2 126.11(16) . . ?
O4 Sm1 O2 74.39(18) . . ?
O1 Sm1 O2 52.47(15) . . ?
O6 Sm1 O2 71.47(17) 2_566 . ?
O7 Sm1 O2 149.04(17) . . ?
O3 Sm1 O2 120.30(17) . . ?
O5 Sm1 N4 158.02(18) . 2_565 ?
O4 Sm1 N4 86.11(19) . 2_565 ?
O1 Sm1 N4 125.66(18) . 2_565 ?
O6 Sm1 N4 77.86(19) 2_566 2_565 ?
O7 Sm1 N4 83.11(18) . 2_565 ?
O3 Sm1 N4 76.68(19) . 2_565 ?
O2 Sm1 N4 73.85(18) . 2_565 ?
O5 Sm1 O5 66.34(18) . 2_566 ?
O4 Sm1 O5 152.05(16) . 2_566 ?
O1 Sm1 O5 72.30(16) . 2_566 ?
O6 Sm1 O5 49.32(14) 2_566 2_566 ?
O7 Sm1 O5 69.15(16) . 2_566 ?
O3 Sm1 O5 134.20(15) . 2_566 ?
O2 Sm1 O5 105.46(16) . 2_566 ?
N4 Sm1 O5 121.16(18) 2_565 2_566 ?
O5 Sm1 C66 90.86(19) . 2_566 ?
O4 Sm1 C66 156.91(18) . 2_566 ?
O1 Sm1 C66 70.98(18) . 2_566 ?
O6 Sm1 C66 24.26(16) 2_566 2_566 ?
O7 Sm1 C66 77.91(18) . 2_566 ?
O3 Sm1 C66 150.25(18) . 2_566 ?
O2 Sm1 C66 86.12(18) . 2_566 ?
N4 Sm1 C66 100.5(2) 2_565 2_566 ?
O5 Sm1 C66 25.32(15) 2_566 2_566 ?
C1 N1 C5 116.2(8) . . ?
C10 N2 C6 118.4(7) . . ?
C11 N3 C15 115.0(8) . . ?
C27 N4 C23 114.9(7) . . ?
C27 N4 Sm1 125.3(5) . 2_565 ?
C23 N4 Sm1 119.7(5) . 2_565 ?
C32 N5 C28 117.6(6) . . ?
C33 N6 C37 115.4(8) . . ?
C45 N7 C49 116.1(9) . . ?
C54 N8 C50 117.9(7) . . ?
C59 N9 C55 115.8(9) . . ?
C22 O1 Sm1 93.4(4) . . ?
C22 O2 Sm1 92.8(4) . . ?
C44 O3 Sm1 91.4(5) . . ?
C44 O4 Sm1 94.7(4) . . ?
C66 O5 Sm1 155.1(5) . . ?
C66 O5 Sm1 86.3(4) . 2_566 ?
Sm1 O5 Sm1 113.66(18) . 2_566 ?
C66 O6 Sm1 101.0(4) . 2_566 ?
N1 C1 C2 124.2(9) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 115.2(8) . . ?
C4 C3 C6 123.4(8) . . ?
C2 C3 C6 121.3(7) . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 124.6(8) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 C7 122.5(7) . . ?
N2 C6 C3 114.4(7) . . ?
C7 C6 C3 122.9(7) . . ?
C8 C7 C6 118.7(7) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 118.3(7) . . ?
C7 C8 C16 120.3(7) . . ?
C9 C8 C16 121.0(7) . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 122.6(8) . . ?
N2 C10 C13 115.3(7) . . ?
C9 C10 C13 122.1(8) . . ?
N3 C11 C12 125.4(9) . . ?
N3 C11 H11 117.3 . . ?
C12 C11 H11 117.3 . . ?
C13 C12 C11 118.9(9) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 117.2(8) . . ?
C12 C13 C10 119.5(8) . . ?
C14 C13 C10 123.3(7) . . ?
C15 C14 C13 119.5(9) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C15 C14 123.9(9) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C17 C16 C21 118.2(7) . . ?
C17 C16 C8 116.8(6) . . ?
C21 C16 C8 125.0(6) . . ?
C18 C17 C16 121.5(8) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 120.4(8) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.4(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 119.6(7) . . ?
C16 C21 C22 123.9(6) . . ?
C20 C21 C22 116.3(7) . . ?
O2 C22 O1 120.9(7) . . ?
O2 C22 C21 119.5(6) . . ?
O1 C22 C21 119.6(7) . . ?
N4 C23 C24 124.2(9) . . ?
N4 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 115.3(7) . . ?
C26 C25 C28 123.4(7) . . ?
C24 C25 C28 121.3(7) . . ?
C25 C26 C27 121.2(8) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
N4 C27 C26 123.9(8) . . ?
N4 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
N5 C28 C29 122.0(7) . . ?
N5 C28 C25 115.9(6) . . ?
C29 C28 C25 121.9(7) . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 117.0(7) . . ?
C31 C30 C38 123.4(7) . . ?
C29 C30 C38 119.1(7) . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N5 C32 C31 122.3(7) . . ?
N5 C32 C35 116.9(7) . . ?
C31 C32 C35 120.6(7) . . ?
N6 C33 C34 124.8(10) . . ?
N6 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C33 C34 C35 119.4(9) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 116.8(8) . . ?
C36 C35 C32 123.3(7) . . ?
C34 C35 C32 119.7(8) . . ?
C35 C36 C37 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
N6 C37 C36 124.1(9) . . ?
N6 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
C39 C38 C43 118.1(7) . . ?
C39 C38 C30 116.9(7) . . ?
C43 C38 C30 124.9(7) . . ?
C40 C39 C38 122.9(8) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C41 118.4(8) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C40 C41 C42 121.6(8) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 120.3(8) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 118.8(7) . . ?
C42 C43 C44 118.8(7) . . ?
C38 C43 C44 122.4(7) . . ?
O3 C44 O4 119.8(7) . . ?
O3 C44 C43 119.6(7) . . ?
O4 C44 C43 120.6(7) . . ?
N7 C45 C46 124.1(10) . . ?
N7 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C47 C46 C45 119.3(9) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 117.2(9) . . ?
C48 C47 C50 121.0(8) . . ?
C46 C47 C50 121.7(8) . . ?
C47 C48 C49 118.2(10) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
N7 C49 C48 125.1(10) . . ?
N7 C49 H49 117.5 . . ?
C48 C49 H49 117.5 . . ?
N8 C50 C51 122.7(7) . . ?
N8 C50 C47 115.3(7) . . ?
C51 C50 C47 122.0(8) . . ?
C50 C51 C52 119.6(8) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 117.7(7) . . ?
C53 C52 C60 123.8(7) . . ?
C51 C52 C60 118.5(7) . . ?
C52 C53 C54 119.7(7) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
N8 C54 C53 122.4(7) . . ?
N8 C54 C57 116.5(7) . . ?
C53 C54 C57 121.2(7) . . ?
N9 C55 C56 123.1(9) . . ?
N9 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C55 C56 C57 120.8(9) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 115.8(8) . . ?
C58 C57 C54 125.0(8) . . ?
C56 C57 C54 119.2(8) . . ?
C57 C58 C59 120.3(9) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
N9 C59 C58 124.1(10) . . ?
N9 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
C61 C60 C65 119.7(8) . . ?
C61 C60 C52 120.7(8) . . ?
C65 C60 C52 119.6(7) . . ?
C60 C61 C62 121.7(8) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C61 C62 C63 119.9(8) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.0(8) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.9(8) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C60 118.8(7) . . ?
C64 C65 C66 116.9(7) . . ?
C60 C65 C66 124.3(7) . . ?
O6 C66 O5 122.0(7) . . ?
O6 C66 C65 117.9(6) . . ?
O5 C66 C65 120.0(7) . . ?
O6 C66 Sm1 54.7(4) . 2_566 ?
O5 C66 Sm1 68.3(4) . 2_566 ?
C65 C66 Sm1 165.2(5) . 2_566 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.121
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1876_0m
_database_code_depnum_ccdc_archive 'CCDC 1445067'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H84 Eu2 N18 O17'
_chemical_formula_weight         2498.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.659(3)
_cell_length_b                   14.392(3)
_cell_length_c                   16.317(3)
_cell_angle_alpha                78.947(3)
_cell_angle_beta                 77.370(4)
_cell_angle_gamma                65.555(4)
_cell_volume                     2830.8(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1472
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      21.02

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14170
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1443
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9886
_reflns_number_gt                7984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9886
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2028
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.97158(4) 0.49066(4) 0.13531(3) 0.02423(16) Uani 1 1 d . . .
N1 N 1.4993(11) 0.2246(9) 0.1833(8) 0.073(3) Uani 1 1 d . . .
N2 N 1.4529(7) 0.4489(7) -0.0928(6) 0.042(2) Uani 1 1 d . . .
N3 N 1.6224(11) 0.4348(10) -0.3979(8) 0.077(4) Uani 1 1 d . . .
N4 N 0.9546(7) 0.5177(6) 0.7296(5) 0.039(2) Uani 1 1 d . . .
N5 N 0.7443(7) 0.5940(6) 0.4905(5) 0.034(2) Uani 1 1 d . . .
N6 N 0.4075(10) 0.8515(8) 0.3743(8) 0.074(4) Uani 1 1 d . . .
N7 N 0.7443(11) 0.8698(8) 0.6527(6) 0.065(3) Uani 1 1 d . . .
N8 N 0.9166(7) 0.8485(6) 0.3508(5) 0.038(2) Uani 1 1 d . . .
N9 N 1.2599(9) 0.8509(9) 0.1602(8) 0.067(3) Uani 1 1 d . . .
O1 O 1.0407(6) 0.6286(5) 0.0977(4) 0.0384(18) Uani 1 1 d . . .
O2 O 1.0516(6) 0.5707(5) -0.0192(4) 0.0314(16) Uani 1 1 d . . .
O3 O 1.0019(6) 0.3139(5) 0.2037(4) 0.0425(18) Uani 1 1 d . . .
O4 O 0.8381(6) 0.4332(6) 0.2258(4) 0.0429(18) Uani 1 1 d . . .
O5 O 0.8384(6) 0.6420(5) 0.2074(4) 0.0324(16) Uani 1 1 d . . .
O6 O 0.8192(6) 0.6328(5) 0.0792(4) 0.0386(17) Uani 1 1 d . . .
C1 C 1.4225(13) 0.3169(12) 0.1971(8) 0.068(4) Uani 1 1 d . . .
H1 H 1.3937 0.3275 0.2533 0.081 Uiso 1 1 calc R . .
C2 C 1.3809(10) 0.3988(10) 0.1372(7) 0.056(3) Uani 1 1 d . . .
H2 H 1.3256 0.4603 0.1524 0.067 Uiso 1 1 calc R . .
C3 C 1.4252(9) 0.3849(9) 0.0536(7) 0.044(3) Uani 1 1 d . . .
C4 C 1.5035(9) 0.2913(9) 0.0365(8) 0.049(3) Uani 1 1 d . . .
H4 H 1.5353 0.2788 -0.0189 0.059 Uiso 1 1 calc R . .
C5 C 1.5352(12) 0.2150(10) 0.1031(10) 0.068(4) Uani 1 1 d . . .
H5 H 1.5866 0.1511 0.0893 0.081 Uiso 1 1 calc R . .
C6 C 1.3891(9) 0.4692(8) -0.0171(6) 0.040(3) Uani 1 1 d . . .
C7 C 1.2988(8) 0.5595(8) -0.0066(6) 0.038(3) Uani 1 1 d . . .
H7 H 1.2564 0.5704 0.0464 0.046 Uiso 1 1 calc R . .
C8 C 1.2711(8) 0.6336(8) -0.0745(6) 0.034(2) Uani 1 1 d . . .
C9 C 1.3355(9) 0.6138(8) -0.1520(6) 0.039(3) Uani 1 1 d . . .
H9 H 1.3195 0.6623 -0.1990 0.047 Uiso 1 1 calc R . .
C10 C 1.4251(8) 0.5204(9) -0.1597(7) 0.041(3) Uani 1 1 d . . .
C11 C 1.5311(12) 0.5185(11) -0.3928(7) 0.063(4) Uani 1 1 d . . .
H11 H 1.5099 0.5575 -0.4430 0.075 Uiso 1 1 calc R . .
C12 C 1.4655(10) 0.5518(9) -0.3184(7) 0.054(3) Uani 1 1 d . . .
H12 H 1.4027 0.6115 -0.3192 0.065 Uiso 1 1 calc R . .
C13 C 1.4941(9) 0.4960(9) -0.2434(7) 0.041(3) Uani 1 1 d . . .
C14 C 1.5904(10) 0.4097(10) -0.2464(7) 0.058(3) Uani 1 1 d . . .
H14 H 1.6134 0.3697 -0.1969 0.069 Uiso 1 1 calc R . .
C15 C 1.6514(12) 0.3844(12) -0.3237(10) 0.078(5) Uani 1 1 d . . .
H15 H 1.7176 0.3282 -0.3245 0.094 Uiso 1 1 calc R . .
C16 C 1.1719(9) 0.7303(8) -0.0678(6) 0.036(2) Uani 1 1 d . . .
C17 C 1.1800(11) 0.8229(8) -0.1065(7) 0.047(3) Uani 1 1 d . . .
H17 H 1.2471 0.8237 -0.1335 0.057 Uiso 1 1 calc R . .
C18 C 1.0895(11) 0.9123(8) -0.1046(7) 0.050(3) Uani 1 1 d . . .
H18 H 1.0964 0.9734 -0.1298 0.060 Uiso 1 1 calc R . .
C19 C 0.9864(11) 0.9143(9) -0.0657(7) 0.051(3) Uani 1 1 d . . .
H19 H 0.9253 0.9755 -0.0664 0.061 Uiso 1 1 calc R . .
C20 C 0.9777(9) 0.8235(7) -0.0264(6) 0.037(3) Uani 1 1 d . . .
H20 H 0.9104 0.8235 0.0011 0.045 Uiso 1 1 calc R . .
C21 C 1.0698(8) 0.7313(7) -0.0277(5) 0.029(2) Uani 1 1 d . . .
C22 C 1.0543(7) 0.6375(7) 0.0204(6) 0.028(2) Uani 1 1 d . . .
C23 C 0.9919(14) 0.4346(10) 0.6905(9) 0.088(6) Uani 1 1 d . . .
H23 H 1.0473 0.3763 0.7108 0.106 Uiso 1 1 calc R . .
C24 C 0.9531(14) 0.4303(10) 0.6221(10) 0.093(6) Uani 1 1 d . . .
H24 H 0.9826 0.3693 0.5975 0.112 Uiso 1 1 calc R . .
C25 C 0.8721(9) 0.5129(7) 0.5880(6) 0.036(2) Uani 1 1 d . . .
C26 C 0.8363(10) 0.5997(8) 0.6268(7) 0.050(3) Uani 1 1 d . . .
H26 H 0.7830 0.6600 0.6065 0.060 Uiso 1 1 calc R . .
C27 C 0.8800(11) 0.5973(8) 0.6965(7) 0.054(4) Uani 1 1 d . . .
H27 H 0.8536 0.6576 0.7216 0.065 Uiso 1 1 calc R . .
C28 C 0.8261(9) 0.5055(7) 0.5164(6) 0.035(2) Uani 1 1 d . . .
C29 C 0.8571(8) 0.4150(8) 0.4824(6) 0.035(2) Uani 1 1 d . . .
H29 H 0.9141 0.3568 0.5008 0.042 Uiso 1 1 calc R . .
C30 C 0.8039(9) 0.4100(8) 0.4209(6) 0.039(3) Uani 1 1 d . . .
C31 C 0.7248(8) 0.4995(8) 0.3925(6) 0.036(2) Uani 1 1 d . . .
H31 H 0.6901 0.5009 0.3488 0.043 Uiso 1 1 calc R . .
C32 C 0.6969(8) 0.5886(7) 0.4300(6) 0.033(2) Uani 1 1 d . . .
C33 C 0.4433(11) 0.8320(9) 0.4482(9) 0.062(4) Uani 1 1 d . . .
H33 H 0.4022 0.8758 0.4893 0.074 Uiso 1 1 calc R . .
C34 C 0.5386(10) 0.7501(8) 0.4677(7) 0.048(3) Uani 1 1 d . . .
H34 H 0.5605 0.7411 0.5197 0.057 Uiso 1 1 calc R . .
C35 C 0.5992(9) 0.6834(8) 0.4093(6) 0.037(2) Uani 1 1 d . . .
C36 C 0.5639(9) 0.7031(8) 0.3313(7) 0.042(3) Uani 1 1 d . . .
H36 H 0.6028 0.6610 0.2888 0.050 Uiso 1 1 calc R . .
C37 C 0.4674(11) 0.7888(10) 0.3198(9) 0.061(4) Uani 1 1 d . . .
H37 H 0.4445 0.8015 0.2676 0.073 Uiso 1 1 calc R . .
C38 C 0.8281(8) 0.3074(7) 0.3980(6) 0.033(2) Uani 1 1 d . . .
C39 C 0.8040(10) 0.2380(8) 0.4610(6) 0.045(3) Uani 1 1 d . . .
H39 H 0.7735 0.2577 0.5149 0.054 Uiso 1 1 calc R . .
C40 C 0.8236(11) 0.1393(9) 0.4466(8) 0.062(4) Uani 1 1 d . . .
H40 H 0.8043 0.0949 0.4901 0.074 Uiso 1 1 calc R . .
C41 C 0.8712(10) 0.1072(9) 0.3685(8) 0.052(3) Uani 1 1 d . . .
H41 H 0.8851 0.0412 0.3582 0.062 Uiso 1 1 calc R . .
C42 C 0.8987(9) 0.1768(8) 0.3044(7) 0.041(3) Uani 1 1 d . . .
H42 H 0.9348 0.1551 0.2519 0.049 Uiso 1 1 calc R . .
C43 C 0.8732(8) 0.2767(7) 0.3176(6) 0.033(2) Uani 1 1 d . . .
C44 C 0.9070(9) 0.3437(8) 0.2444(6) 0.037(2) Uani 1 1 d . . .
C45 C 0.6644(11) 0.8863(9) 0.6100(8) 0.062(4) Uani 1 1 d . . .
H45 H 0.5940 0.9010 0.6391 0.074 Uiso 1 1 calc R . .
C46 C 0.6838(11) 0.8822(9) 0.5227(7) 0.055(3) Uani 1 1 d . . .
H46 H 0.6273 0.8914 0.4949 0.065 Uiso 1 1 calc R . .
C47 C 0.7878(11) 0.8643(8) 0.4773(7) 0.048(3) Uani 1 1 d . . .
C48 C 0.8673(11) 0.8543(10) 0.5231(8) 0.060(3) Uani 1 1 d . . .
H48 H 0.9370 0.8464 0.4956 0.072 Uiso 1 1 calc R . .
C49 C 0.8414(13) 0.8562(10) 0.6104(8) 0.069(4) Uani 1 1 d . . .
H49 H 0.8961 0.8473 0.6401 0.083 Uiso 1 1 calc R . .
C50 C 0.8162(9) 0.8552(7) 0.3838(6) 0.035(2) Uani 1 1 d . . .
C51 C 0.7427(9) 0.8553(7) 0.3363(6) 0.036(2) Uani 1 1 d . . .
H51 H 0.6729 0.8617 0.3627 0.043 Uiso 1 1 calc R . .
C52 C 0.7721(8) 0.8459(7) 0.2500(6) 0.032(2) Uani 1 1 d . . .
C53 C 0.8791(9) 0.8364(7) 0.2165(6) 0.038(2) Uani 1 1 d . . .
H53 H 0.9051 0.8271 0.1598 0.045 Uiso 1 1 calc R . .
C54 C 0.9475(9) 0.8409(7) 0.2671(6) 0.035(2) Uani 1 1 d . . .
C55 C 1.2040(12) 0.8890(11) 0.2300(10) 0.071(4) Uani 1 1 d . . .
H55 H 1.2329 0.9222 0.2557 0.086 Uiso 1 1 calc R . .
C56 C 1.1058(10) 0.8846(9) 0.2689(8) 0.053(3) Uani 1 1 d . . .
H56 H 1.0724 0.9109 0.3203 0.064 Uiso 1 1 calc R . .
C57 C 1.0573(9) 0.8404(8) 0.2308(7) 0.039(3) Uani 1 1 d . . .
C58 C 1.1168(10) 0.7979(9) 0.1570(7) 0.051(3) Uani 1 1 d . . .
H58 H 1.0905 0.7643 0.1293 0.062 Uiso 1 1 calc R . .
C59 C 1.2151(10) 0.8061(11) 0.1254(8) 0.060(4) Uani 1 1 d . . .
H59 H 1.2529 0.7777 0.0755 0.072 Uiso 1 1 calc R . .
C60 C 0.6903(8) 0.8584(7) 0.1975(6) 0.031(2) Uani 1 1 d . . .
C61 C 0.5978(10) 0.9490(9) 0.1980(7) 0.049(3) Uani 1 1 d . . .
H61 H 0.5886 0.9971 0.2328 0.059 Uiso 1 1 calc R . .
C62 C 0.5204(11) 0.9700(9) 0.1494(8) 0.059(3) Uani 1 1 d . . .
H62 H 0.4599 1.0318 0.1509 0.071 Uiso 1 1 calc R . .
C63 C 0.5319(10) 0.8993(10) 0.0979(8) 0.060(4) Uani 1 1 d . . .
H63 H 0.4782 0.9120 0.0659 0.072 Uiso 1 1 calc R . .
C64 C 0.6244(10) 0.8091(9) 0.0943(7) 0.050(3) Uani 1 1 d . . .
H64 H 0.6341 0.7622 0.0582 0.060 Uiso 1 1 calc R . .
C65 C 0.7027(9) 0.7886(8) 0.1448(6) 0.039(3) Uani 1 1 d . . .
C66 C 0.7913(9) 0.6821(7) 0.1434(6) 0.034(2) Uani 1 1 d . . .
O7 O 1.1621(6) 0.3810(5) 0.0896(4) 0.0418(18) Uani 1 1 d . . .
O8 O 0.2290(9) 0.1814(6) 0.1704(5) 0.084(3) Uani 1 1 d . . .
O9 O 0.5979(17) 0.1340(15) 0.3344(11) 0.081(6) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.368(6) 2_765 ?
Eu1 O4 2.406(7) . ?
Eu1 O6 2.438(7) . ?
Eu1 O7 2.454(7) . ?
Eu1 O1 2.458(6) . ?
Eu1 O3 2.476(7) . ?
Eu1 O5 2.491(6) . ?
Eu1 N4 2.580(8) 2_766 ?
Eu1 O2 2.756(6) . ?
Eu1 Eu1 4.2884(12) 2_765 ?
N1 C5 1.305(17) . ?
N1 C1 1.332(17) . ?
N2 C10 1.350(13) . ?
N2 C6 1.352(13) . ?
N3 C11 1.328(17) . ?
N3 C15 1.336(18) . ?
N4 C27 1.297(13) . ?
N4 C23 1.320(13) . ?
N4 Eu1 2.580(8) 2_766 ?
N5 C32 1.323(12) . ?
N5 C28 1.369(12) . ?
N6 C37 1.285(16) . ?
N6 C33 1.338(16) . ?
N7 C49 1.308(17) . ?
N7 C45 1.338(17) . ?
N8 C50 1.330(13) . ?
N8 C54 1.349(12) . ?
N9 C55 1.301(16) . ?
N9 C59 1.317(15) . ?
O1 C22 1.223(10) . ?
O2 C22 1.273(11) . ?
O2 Eu1 2.368(6) 2_765 ?
O3 C44 1.255(12) . ?
O4 C44 1.268(12) . ?
O5 C66 1.262(11) . ?
O6 C66 1.278(11) . ?
C1 C2 1.384(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(15) . ?
C3 C6 1.504(14) . ?
C4 C5 1.389(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.380(14) . ?
C7 C8 1.380(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(13) . ?
C8 C16 1.490(14) . ?
C9 C10 1.398(14) . ?
C9 H9 0.9300 . ?
C10 C13 1.491(14) . ?
C11 C12 1.377(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(15) . ?
C14 C15 1.372(17) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.398(14) . ?
C16 C21 1.401(14) . ?
C17 C18 1.366(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.497(13) . ?
C23 C24 1.358(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(13) . ?
C25 C28 1.481(14) . ?
C26 C27 1.384(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.379(13) . ?
C29 C30 1.388(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(14) . ?
C30 C38 1.477(13) . ?
C31 C32 1.400(13) . ?
C31 H31 0.9300 . ?
C32 C35 1.507(13) . ?
C33 C34 1.397(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(14) . ?
C36 C37 1.403(16) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.377(14) . ?
C38 C43 1.394(13) . ?
C39 C40 1.389(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.406(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.502(14) . ?
C45 C46 1.399(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.393(17) . ?
C47 C50 1.507(14) . ?
C48 C49 1.394(16) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.395(14) . ?
C51 C52 1.393(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.403(14) . ?
C52 C60 1.486(13) . ?
C53 C54 1.402(14) . ?
C53 H53 0.9300 . ?
C54 C57 1.485(15) . ?
C55 C56 1.375(18) . ?
C55 H55 0.9300 . ?
C56 C57 1.383(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.388(14) . ?
C58 C59 1.374(16) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C65 1.381(14) . ?
C60 C61 1.390(14) . ?
C61 C62 1.360(16) . ?
C61 H61 0.9300 . ?
C62 C63 1.380(16) . ?
C62 H62 0.9300 . ?
C63 C64 1.387(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.392(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.511(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O4 90.1(2) 2_765 . ?
O2 Eu1 O6 75.8(2) 2_765 . ?
O4 Eu1 O6 86.7(2) . . ?
O2 Eu1 O7 81.0(2) 2_765 . ?
O4 Eu1 O7 125.5(2) . . ?
O6 Eu1 O7 140.2(2) . . ?
O2 Eu1 O1 115.0(2) 2_765 . ?
O4 Eu1 O1 145.6(2) . . ?
O6 Eu1 O1 78.0(2) . . ?
O7 Eu1 O1 83.3(2) . . ?
O2 Eu1 O3 83.5(2) 2_765 . ?
O4 Eu1 O3 53.2(2) . . ?
O6 Eu1 O3 134.8(2) . . ?
O7 Eu1 O3 72.4(2) . . ?
O1 Eu1 O3 146.9(2) . . ?
O2 Eu1 O5 126.6(2) 2_765 . ?
O4 Eu1 O5 74.5(2) . . ?
O6 Eu1 O5 53.0(2) . . ?
O7 Eu1 O5 148.6(2) . . ?
O1 Eu1 O5 71.7(2) . . ?
O3 Eu1 O5 120.6(2) . . ?
O2 Eu1 N4 157.4(2) 2_765 2_766 ?
O4 Eu1 N4 87.0(3) . 2_766 ?
O6 Eu1 N4 126.3(2) . 2_766 ?
O7 Eu1 N4 82.6(3) . 2_766 ?
O1 Eu1 N4 78.1(2) . 2_766 ?
O3 Eu1 N4 76.9(3) . 2_766 ?
O5 Eu1 N4 74.0(2) . 2_766 ?
O2 Eu1 O2 66.6(2) 2_765 . ?
O4 Eu1 O2 151.5(2) . . ?
O6 Eu1 O2 72.2(2) . . ?
O7 Eu1 O2 69.0(2) . . ?
O1 Eu1 O2 48.91(19) . . ?
O3 Eu1 O2 133.9(2) . . ?
O5 Eu1 O2 105.51(19) . . ?
N4 Eu1 O2 120.9(2) 2_766 . ?
O2 Eu1 Eu1 36.15(15) 2_765 2_765 ?
O4 Eu1 Eu1 124.48(17) . 2_765 ?
O6 Eu1 Eu1 70.57(15) . 2_765 ?
O7 Eu1 Eu1 71.54(16) . 2_765 ?
O1 Eu1 Eu1 79.10(14) . 2_765 ?
O3 Eu1 Eu1 112.49(16) . 2_765 ?
O5 Eu1 Eu1 120.07(14) . 2_765 ?
N4 Eu1 Eu1 147.1(2) 2_766 2_765 ?
O2 Eu1 Eu1 30.45(13) . 2_765 ?
C5 N1 C1 113.0(12) . . ?
C10 N2 C6 117.6(9) . . ?
C11 N3 C15 115.0(12) . . ?
C27 N4 C23 115.3(9) . . ?
C27 N4 Eu1 125.5(7) . 2_766 ?
C23 N4 Eu1 119.2(7) . 2_766 ?
C32 N5 C28 116.3(8) . . ?
C37 N6 C33 115.4(12) . . ?
C49 N7 C45 118.6(12) . . ?
C50 N8 C54 117.3(9) . . ?
C55 N9 C59 115.1(12) . . ?
C22 O1 Eu1 102.0(6) . . ?
C22 O2 Eu1 155.5(6) . 2_765 ?
C22 O2 Eu1 86.5(5) . . ?
Eu1 O2 Eu1 113.4(2) 2_765 . ?
C44 O3 Eu1 91.1(6) . . ?
C44 O4 Eu1 94.1(7) . . ?
C66 O5 Eu1 92.3(5) . . ?
C66 O6 Eu1 94.4(6) . . ?
N1 C1 C2 127.2(13) . . ?
N1 C1 H1 116.4 . . ?
C2 C1 H1 116.4 . . ?
C3 C2 C1 116.9(13) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C4 C3 C2 117.8(11) . . ?
C4 C3 C6 120.3(10) . . ?
C2 C3 C6 121.9(11) . . ?
C3 C4 C5 119.0(12) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 126.0(13) . . ?
N1 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
N2 C6 C7 122.4(10) . . ?
N2 C6 C3 114.1(9) . . ?
C7 C6 C3 123.6(10) . . ?
C8 C7 C6 120.2(10) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 118.0(10) . . ?
C9 C8 C16 119.4(9) . . ?
C7 C8 C16 122.5(9) . . ?
C8 C9 C10 119.7(10) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.1(10) . . ?
N2 C10 C13 117.2(9) . . ?
C9 C10 C13 120.7(10) . . ?
N3 C11 C12 124.8(13) . . ?
N3 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C13 C12 C11 119.1(12) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 117.6(11) . . ?
C12 C13 C10 123.6(11) . . ?
C14 C13 C10 118.8(10) . . ?
C15 C14 C13 118.9(12) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N3 C15 C14 124.6(14) . . ?
N3 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C17 C16 C21 118.8(10) . . ?
C17 C16 C8 118.8(10) . . ?
C21 C16 C8 122.3(9) . . ?
C18 C17 C16 120.2(12) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.7(11) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.6(10) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 120.2(10) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.5(9) . . ?
C20 C21 C22 116.7(9) . . ?
C16 C21 C22 122.7(8) . . ?
O1 C22 O2 121.3(9) . . ?
O1 C22 C21 118.8(8) . . ?
O2 C22 C21 119.9(8) . . ?
N4 C23 C24 123.1(12) . . ?
N4 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 122.1(12) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 114.6(10) . . ?
C26 C25 C28 123.8(9) . . ?
C24 C25 C28 121.6(9) . . ?
C25 C26 C27 119.4(10) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
N4 C27 C26 125.3(10) . . ?
N4 C27 H27 117.3 . . ?
C26 C27 H27 117.3 . . ?
N5 C28 C29 122.2(9) . . ?
N5 C28 C25 114.7(8) . . ?
C29 C28 C25 123.0(9) . . ?
C28 C29 C30 120.6(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 117.3(10) . . ?
C31 C30 C38 124.7(10) . . ?
C29 C30 C38 117.6(9) . . ?
C30 C31 C32 119.1(10) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
N5 C32 C31 124.4(9) . . ?
N5 C32 C35 115.3(8) . . ?
C31 C32 C35 120.0(9) . . ?
N6 C33 C34 124.1(12) . . ?
N6 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
C35 C34 C33 119.1(11) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 117.6(10) . . ?
C34 C35 C32 121.1(10) . . ?
C36 C35 C32 121.1(10) . . ?
C35 C36 C37 117.3(11) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 H36 121.3 . . ?
N6 C37 C36 126.3(12) . . ?
N6 C37 H37 116.8 . . ?
C36 C37 H37 116.8 . . ?
C39 C38 C43 118.2(9) . . ?
C39 C38 C30 117.2(9) . . ?
C43 C38 C30 124.6(9) . . ?
C38 C39 C40 122.1(10) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 120.1(10) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 118.1(10) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C43 C42 C41 121.5(9) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C38 119.7(9) . . ?
C42 C43 C44 116.6(9) . . ?
C38 C43 C44 123.4(9) . . ?
O3 C44 O4 120.2(10) . . ?
O3 C44 C43 121.4(9) . . ?
O4 C44 C43 118.4(10) . . ?
N7 C45 C46 121.8(13) . . ?
N7 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C45 120.1(13) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 116.5(11) . . ?
C48 C47 C50 120.2(11) . . ?
C46 C47 C50 123.3(12) . . ?
C47 C48 C49 119.5(13) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
N7 C49 C48 123.4(14) . . ?
N7 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
N8 C50 C51 123.3(9) . . ?
N8 C50 C47 114.0(10) . . ?
C51 C50 C47 122.7(10) . . ?
C52 C51 C50 121.1(10) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 114.9(9) . . ?
C51 C52 C60 121.1(10) . . ?
C53 C52 C60 123.5(9) . . ?
C54 C53 C52 121.0(10) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
N8 C54 C53 122.2(10) . . ?
N8 C54 C57 116.2(9) . . ?
C53 C54 C57 121.5(9) . . ?
N9 C55 C56 125.6(12) . . ?
N9 C55 H55 117.2 . . ?
C56 C55 H55 117.2 . . ?
C55 C56 C57 119.1(12) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 115.9(11) . . ?
C56 C57 C54 121.0(10) . . ?
C58 C57 C54 123.1(10) . . ?
C59 C58 C57 119.1(11) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
N9 C59 C58 125.1(13) . . ?
N9 C59 H59 117.4 . . ?
C58 C59 H59 117.4 . . ?
C65 C60 C61 117.7(10) . . ?
C65 C60 C52 124.4(9) . . ?
C61 C60 C52 117.8(9) . . ?
C62 C61 C60 122.5(11) . . ?
C62 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
C61 C62 C63 119.7(11) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C64 119.4(11) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C63 C64 C65 120.1(11) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 C64 120.6(10) . . ?
C60 C65 C66 124.5(9) . . ?
C64 C65 C66 114.5(10) . . ?
O5 C66 O6 120.0(9) . . ?
O5 C66 C65 118.6(9) . . ?
O6 C66 C65 121.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Eu1 O1 C22 -2.3(7) 2_765 . . . ?
O4 Eu1 O1 C22 -135.7(6) . . . . ?
O6 Eu1 O1 C22 -70.2(6) . . . . ?
O7 Eu1 O1 C22 74.5(6) . . . . ?
O3 Eu1 O1 C22 116.8(6) . . . . ?
O5 Eu1 O1 C22 -124.9(6) . . . . ?
N4 Eu1 O1 C22 158.2(7) 2_766 . . . ?
O2 Eu1 O1 C22 6.5(5) . . . . ?
Eu1 Eu1 O1 C22 2.0(6) 2_765 . . . ?
O2 Eu1 O2 C22 165.1(7) 2_765 . . . ?
O4 Eu1 O2 C22 127.4(6) . . . . ?
O6 Eu1 O2 C22 83.3(5) . . . . ?
O7 Eu1 O2 C22 -105.9(6) . . . . ?
O1 Eu1 O2 C22 -6.1(5) . . . . ?
O3 Eu1 O2 C22 -140.9(5) . . . . ?
O5 Eu1 O2 C22 41.5(5) . . . . ?
N4 Eu1 O2 C22 -38.9(6) 2_766 . . . ?
Eu1 Eu1 O2 C22 165.1(7) 2_765 . . . ?
O2 Eu1 O2 Eu1 0.0 2_765 . . 2_765 ?
O4 Eu1 O2 Eu1 -37.8(6) . . . 2_765 ?
O6 Eu1 O2 Eu1 -81.8(3) . . . 2_765 ?
O7 Eu1 O2 Eu1 89.0(3) . . . 2_765 ?
O1 Eu1 O2 Eu1 -171.3(4) . . . 2_765 ?
O3 Eu1 O2 Eu1 54.0(4) . . . 2_765 ?
O5 Eu1 O2 Eu1 -123.6(3) . . . 2_765 ?
N4 Eu1 O2 Eu1 156.0(3) 2_766 . . 2_765 ?
O2 Eu1 O3 C44 -101.6(6) 2_765 . . . ?
O4 Eu1 O3 C44 -6.4(6) . . . . ?
O6 Eu1 O3 C44 -39.1(7) . . . . ?
O7 Eu1 O3 C44 175.9(6) . . . . ?
O1 Eu1 O3 C44 131.3(6) . . . . ?
O5 Eu1 O3 C44 27.4(7) . . . . ?
N4 Eu1 O3 C44 89.6(6) 2_766 . . . ?
O2 Eu1 O3 C44 -149.9(5) . . . . ?
Eu1 Eu1 O3 C44 -123.6(5) 2_765 . . . ?
O2 Eu1 O4 C44 88.1(6) 2_765 . . . ?
O6 Eu1 O4 C44 163.8(6) . . . . ?
O7 Eu1 O4 C44 9.1(7) . . . . ?
O1 Eu1 O4 C44 -133.1(6) . . . . ?
O3 Eu1 O4 C44 6.4(5) . . . . ?
O5 Eu1 O4 C44 -143.7(6) . . . . ?
N4 Eu1 O4 C44 -69.5(6) 2_766 . . . ?
O2 Eu1 O4 C44 122.3(6) . . . . ?
Eu1 Eu1 O4 C44 100.2(6) 2_765 . . . ?
O2 Eu1 O5 C66 -22.7(7) 2_765 . . . ?
O4 Eu1 O5 C66 -101.0(6) . . . . ?
O6 Eu1 O5 C66 -3.2(6) . . . . ?
O7 Eu1 O5 C66 124.4(6) . . . . ?
O1 Eu1 O5 C66 85.3(6) . . . . ?
O3 Eu1 O5 C66 -128.6(6) . . . . ?
N4 Eu1 O5 C66 167.7(6) 2_766 . . . ?
O2 Eu1 O5 C66 49.4(6) . . . . ?
Eu1 Eu1 O5 C66 20.2(6) 2_765 . . . ?
O2 Eu1 O6 C66 167.2(6) 2_765 . . . ?
O4 Eu1 O6 C66 76.2(6) . . . . ?
O7 Eu1 O6 C66 -136.7(6) . . . . ?
O1 Eu1 O6 C66 -72.8(6) . . . . ?
O3 Eu1 O6 C66 101.8(6) . . . . ?
O5 Eu1 O6 C66 3.2(6) . . . . ?
N4 Eu1 O6 C66 -7.6(7) 2_766 . . . ?
O2 Eu1 O6 C66 -123.2(6) . . . . ?
Eu1 Eu1 O6 C66 -155.4(6) 2_765 . . . ?
C5 N1 C1 C2 -1(2) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
C1 C2 C3 C4 2.0(18) . . . . ?
C1 C2 C3 C6 -178.2(11) . . . . ?
C2 C3 C4 C5 -0.1(18) . . . . ?
C6 C3 C4 C5 -180.0(11) . . . . ?
C1 N1 C5 C4 3(2) . . . . ?
C3 C4 C5 N1 -3(2) . . . . ?
C10 N2 C6 C7 -0.4(16) . . . . ?
C10 N2 C6 C3 179.3(10) . . . . ?
C4 C3 C6 N2 -10.7(16) . . . . ?
C2 C3 C6 N2 169.4(11) . . . . ?
C4 C3 C6 C7 168.9(11) . . . . ?
C2 C3 C6 C7 -10.9(18) . . . . ?
N2 C6 C7 C8 -0.7(17) . . . . ?
C3 C6 C7 C8 179.7(10) . . . . ?
C6 C7 C8 C9 0.5(16) . . . . ?
C6 C7 C8 C16 177.2(10) . . . . ?
C7 C8 C9 C10 0.6(16) . . . . ?
C16 C8 C9 C10 -176.2(10) . . . . ?
C6 N2 C10 C9 1.5(16) . . . . ?
C6 N2 C10 C13 -178.3(9) . . . . ?
C8 C9 C10 N2 -1.7(17) . . . . ?
C8 C9 C10 C13 178.2(10) . . . . ?
C15 N3 C11 C12 -3(2) . . . . ?
N3 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 2.0(18) . . . . ?
C11 C12 C13 C10 -175.2(11) . . . . ?
N2 C10 C13 C12 168.0(11) . . . . ?
C9 C10 C13 C12 -11.8(17) . . . . ?
N2 C10 C13 C14 -9.2(16) . . . . ?
C9 C10 C13 C14 170.9(11) . . . . ?
C12 C13 C14 C15 -0.5(19) . . . . ?
C10 C13 C14 C15 176.9(12) . . . . ?
C11 N3 C15 C14 5(2) . . . . ?
C13 C14 C15 N3 -3(2) . . . . ?
C9 C8 C16 C17 -47.0(14) . . . . ?
C7 C8 C16 C17 136.3(11) . . . . ?
C9 C8 C16 C21 129.8(11) . . . . ?
C7 C8 C16 C21 -46.8(15) . . . . ?
C21 C16 C17 C18 0.1(16) . . . . ?
C8 C16 C17 C18 177.1(10) . . . . ?
C16 C17 C18 C19 -1.0(18) . . . . ?
C17 C18 C19 C20 1.9(18) . . . . ?
C18 C19 C20 C21 -1.8(16) . . . . ?
C19 C20 C21 C16 0.9(15) . . . . ?
C19 C20 C21 C22 176.7(9) . . . . ?
C17 C16 C21 C20 -0.1(14) . . . . ?
C8 C16 C21 C20 -176.9(9) . . . . ?
C17 C16 C21 C22 -175.6(9) . . . . ?
C8 C16 C21 C22 7.5(14) . . . . ?
Eu1 O1 C22 O2 -12.6(10) . . . . ?
Eu1 O1 C22 C21 165.0(7) . . . . ?
Eu1 O2 C22 O1 156.4(11) 2_765 . . . ?
Eu1 O2 C22 O1 11.0(9) . . . . ?
Eu1 O2 C22 C21 -21(2) 2_765 . . . ?
Eu1 O2 C22 C21 -166.6(8) . . . . ?
C20 C21 C22 O1 -72.7(12) . . . . ?
C16 C21 C22 O1 103.1(11) . . . . ?
C20 C21 C22 O2 104.9(10) . . . . ?
C16 C21 C22 O2 -79.3(12) . . . . ?
C27 N4 C23 C24 -2(2) . . . . ?
Eu1 N4 C23 C24 176.0(15) 2_766 . . . ?
N4 C23 C24 C25 0(3) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C28 -176.4(16) . . . . ?
C24 C25 C26 C27 -2.1(19) . . . . ?
C28 C25 C26 C27 176.1(12) . . . . ?
C23 N4 C27 C26 2(2) . . . . ?
Eu1 N4 C27 C26 -176.1(10) 2_766 . . . ?
C25 C26 C27 N4 0(2) . . . . ?
C32 N5 C28 C29 -0.7(15) . . . . ?
C32 N5 C28 C25 -176.1(9) . . . . ?
C26 C25 C28 N5 0.7(16) . . . . ?
C24 C25 C28 N5 178.9(13) . . . . ?
C26 C25 C28 C29 -174.6(11) . . . . ?
C24 C25 C28 C29 3.5(19) . . . . ?
N5 C28 C29 C30 -1.3(16) . . . . ?
C25 C28 C29 C30 173.6(10) . . . . ?
C28 C29 C30 C31 3.7(15) . . . . ?
C28 C29 C30 C38 -169.7(9) . . . . ?
C29 C30 C31 C32 -4.1(15) . . . . ?
C38 C30 C31 C32 168.9(10) . . . . ?
C28 N5 C32 C31 0.3(15) . . . . ?
C28 N5 C32 C35 173.5(9) . . . . ?
C30 C31 C32 N5 2.1(16) . . . . ?
C30 C31 C32 C35 -170.7(10) . . . . ?
C37 N6 C33 C34 0(2) . . . . ?
N6 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 2.1(17) . . . . ?
C33 C34 C35 C32 -174.4(11) . . . . ?
N5 C32 C35 C34 -25.4(15) . . . . ?
C31 C32 C35 C34 148.1(11) . . . . ?
N5 C32 C35 C36 158.2(10) . . . . ?
C31 C32 C35 C36 -28.3(15) . . . . ?
C34 C35 C36 C37 -1.4(16) . . . . ?
C32 C35 C36 C37 175.1(10) . . . . ?
C33 N6 C37 C36 1(2) . . . . ?
C35 C36 C37 N6 0(2) . . . . ?
C31 C30 C38 C39 -111.7(12) . . . . ?
C29 C30 C38 C39 61.1(14) . . . . ?
C31 C30 C38 C43 68.2(15) . . . . ?
C29 C30 C38 C43 -119.0(11) . . . . ?
C43 C38 C39 C40 0.3(17) . . . . ?
C30 C38 C39 C40 -179.8(11) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 -3.6(18) . . . . ?
C41 C42 C43 C38 5.8(17) . . . . ?
C41 C42 C43 C44 179.8(11) . . . . ?
C39 C38 C43 C42 -4.1(16) . . . . ?
C30 C38 C43 C42 176.0(10) . . . . ?
C39 C38 C43 C44 -177.7(10) . . . . ?
C30 C38 C43 C44 2.4(17) . . . . ?
Eu1 O3 C44 O4 11.4(10) . . . . ?
Eu1 O3 C44 C43 -166.3(8) . . . . ?
Eu1 O4 C44 O3 -11.8(10) . . . . ?
Eu1 O4 C44 C43 166.0(8) . . . . ?
C42 C43 C44 O3 -48.9(14) . . . . ?
C38 C43 C44 O3 124.9(11) . . . . ?
C42 C43 C44 O4 133.4(10) . . . . ?
C38 C43 C44 O4 -52.9(15) . . . . ?
C49 N7 C45 C46 4.6(19) . . . . ?
N7 C45 C46 C47 -2.5(19) . . . . ?
C45 C46 C47 C48 -1.8(17) . . . . ?
C45 C46 C47 C50 177.9(10) . . . . ?
C46 C47 C48 C49 3.8(18) . . . . ?
C50 C47 C48 C49 -175.8(11) . . . . ?
C45 N7 C49 C48 -2(2) . . . . ?
C47 C48 C49 N7 -2(2) . . . . ?
C54 N8 C50 C51 -0.3(14) . . . . ?
C54 N8 C50 C47 -179.5(8) . . . . ?
C48 C47 C50 N8 -6.7(14) . . . . ?
C46 C47 C50 N8 173.6(10) . . . . ?
C48 C47 C50 C51 174.1(10) . . . . ?
C46 C47 C50 C51 -5.6(16) . . . . ?
N8 C50 C51 C52 1.4(15) . . . . ?
C47 C50 C51 C52 -179.5(9) . . . . ?
C50 C51 C52 C53 0.2(13) . . . . ?
C50 C51 C52 C60 -172.6(9) . . . . ?
C51 C52 C53 C54 -2.6(14) . . . . ?
C60 C52 C53 C54 170.0(9) . . . . ?
C50 N8 C54 C53 -2.3(14) . . . . ?
C50 N8 C54 C57 176.1(8) . . . . ?
C52 C53 C54 N8 3.9(15) . . . . ?
C52 C53 C54 C57 -174.4(9) . . . . ?
C59 N9 C55 C56 1(2) . . . . ?
N9 C55 C56 C57 -3(2) . . . . ?
C55 C56 C57 C58 3.8(18) . . . . ?
C55 C56 C57 C54 -175.4(11) . . . . ?
N8 C54 C57 C56 -24.6(15) . . . . ?
C53 C54 C57 C56 153.7(11) . . . . ?
N8 C54 C57 C58 156.3(10) . . . . ?
C53 C54 C57 C58 -25.3(15) . . . . ?
C56 C57 C58 C59 -2.8(17) . . . . ?
C54 C57 C58 C59 176.4(11) . . . . ?
C55 N9 C59 C58 0(2) . . . . ?
C57 C58 C59 N9 1(2) . . . . ?
C51 C52 C60 C65 -128.3(11) . . . . ?
C53 C52 C60 C65 59.5(14) . . . . ?
C51 C52 C60 C61 55.3(13) . . . . ?
C53 C52 C60 C61 -116.9(11) . . . . ?
C65 C60 C61 C62 0.5(18) . . . . ?
C52 C60 C61 C62 177.1(11) . . . . ?
C60 C61 C62 C63 1(2) . . . . ?
C61 C62 C63 C64 -2(2) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C61 C60 C65 C64 -0.2(16) . . . . ?
C52 C60 C65 C64 -176.6(10) . . . . ?
C61 C60 C65 C66 -173.0(10) . . . . ?
C52 C60 C65 C66 10.6(17) . . . . ?
C63 C64 C65 C60 -1.3(18) . . . . ?
C63 C64 C65 C66 172.2(11) . . . . ?
Eu1 O5 C66 O6 5.7(10) . . . . ?
Eu1 O5 C66 C65 -174.1(9) . . . . ?
Eu1 O6 C66 O5 -5.8(10) . . . . ?
Eu1 O6 C66 C65 173.9(9) . . . . ?
C60 C65 C66 O5 20.8(16) . . . . ?
C64 C65 C66 O5 -152.4(10) . . . . ?
C60 C65 C66 O6 -159.0(10) . . . . ?
C64 C65 C66 O6 27.8(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.134
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1889_0m
_database_code_depnum_ccdc_archive 'CCDC 1445068'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H88 Gd2 N18 O17'
_chemical_formula_weight         2512.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.616(3)
_cell_length_b                   14.396(3)
_cell_length_c                   16.304(3)
_cell_angle_alpha                78.978(4)
_cell_angle_beta                 77.352(4)
_cell_angle_gamma                65.513(3)
_cell_volume                     2819.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1217
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      18.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1270
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14184
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1504
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9867
_reflns_number_gt                6213
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9867
_refine_ls_number_parameters     772
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.02870(3) 0.50904(3) 0.86469(2) 0.03055(12) Uani 1 1 d . . .
N1 N 0.0443(5) 0.4822(4) 0.2694(3) 0.0400(16) Uani 1 1 d . . .
N2 N 0.2563(5) 0.4053(4) 0.5088(4) 0.0412(16) Uani 1 1 d . . .
N3 N 0.5933(6) 0.1477(5) 0.6245(5) 0.066(2) Uani 1 1 d . . .
N4 N -0.6227(7) 0.5650(7) 1.3985(5) 0.077(2) Uani 1 1 d . . .
N5 N -0.4521(5) 0.5501(4) 1.0930(4) 0.0426(16) Uani 1 1 d . . .
N6 N -0.4974(7) 0.7745(6) 0.8160(5) 0.074(2) Uani 1 1 d . . .
N7 N 0.2565(7) 0.1297(5) 0.3465(5) 0.066(2) Uani 1 1 d . . .
N8 N 0.0830(5) 0.1512(4) 0.6517(4) 0.0417(16) Uani 1 1 d . . .
N9 N -0.2617(5) 0.1505(5) 0.8408(5) 0.067(2) Uani 1 1 d . . .
O1 O -0.0024(4) 0.6848(3) 0.7963(3) 0.0417(13) Uani 1 1 d . . .
O2 O 0.1624(4) 0.5653(4) 0.7741(3) 0.0444(13) Uani 1 1 d . . .
O3 O -0.0520(4) 0.4294(3) 1.0209(3) 0.0361(12) Uani 1 1 d . . .
O4 O -0.0404(4) 0.3723(3) 0.9019(3) 0.0417(13) Uani 1 1 d . . .
O5 O 0.1811(4) 0.3671(3) 0.9212(3) 0.0405(12) Uani 1 1 d . . .
O6 O 0.1608(4) 0.3591(3) 0.7927(3) 0.0394(12) Uani 1 1 d . . .
C1 C 0.0110(8) 0.5651(6) 0.3067(6) 0.091(4) Uani 1 1 d . . .
H1 H -0.0416 0.6242 0.2840 0.110 Uiso 1 1 calc R . .
C2 C 0.0475(8) 0.5720(6) 0.3771(6) 0.090(4) Uani 1 1 d . . .
H2 H 0.0184 0.6335 0.4010 0.108 Uiso 1 1 calc R . .
C3 C 0.1260(5) 0.4884(5) 0.4110(4) 0.0348(18) Uani 1 1 d . . .
C4 C 0.1616(7) 0.4004(5) 0.3737(5) 0.056(2) Uani 1 1 d . . .
H4 H 0.2145 0.3402 0.3948 0.067 Uiso 1 1 calc R . .
C5 C 0.1183(7) 0.4017(6) 0.3047(5) 0.059(2) Uani 1 1 d . . .
H5 H 0.1436 0.3404 0.2811 0.071 Uiso 1 1 calc R . .
C6 C 0.1755(6) 0.4923(5) 0.4838(4) 0.0335(17) Uani 1 1 d . . .
C7 C 0.1430(6) 0.5844(5) 0.5164(4) 0.0369(18) Uani 1 1 d . . .
H7 H 0.0872 0.6428 0.4965 0.044 Uiso 1 1 calc R . .
C8 C 0.1951(6) 0.5885(5) 0.5797(4) 0.0353(18) Uani 1 1 d . . .
C9 C 0.2751(5) 0.4991(5) 0.6073(4) 0.0360(18) Uani 1 1 d . . .
H9 H 0.3099 0.4979 0.6508 0.043 Uiso 1 1 calc R . .
C10 C 0.3042(6) 0.4102(5) 0.5703(5) 0.0386(18) Uani 1 1 d . . .
C11 C 0.5324(7) 0.2115(6) 0.6819(5) 0.061(2) Uani 1 1 d . . .
H11 H 0.5553 0.1994 0.7341 0.073 Uiso 1 1 calc R . .
C12 C 0.4371(6) 0.2946(6) 0.6685(5) 0.048(2) Uani 1 1 d . . .
H12 H 0.3974 0.3359 0.7115 0.058 Uiso 1 1 calc R . .
C13 C 0.3997(6) 0.3174(5) 0.5910(5) 0.0376(18) Uani 1 1 d . . .
C14 C 0.4637(6) 0.2491(5) 0.5326(5) 0.049(2) Uani 1 1 d . . .
H14 H 0.4427 0.2586 0.4801 0.059 Uiso 1 1 calc R . .
C15 C 0.5553(7) 0.1696(6) 0.5502(7) 0.071(3) Uani 1 1 d . . .
H15 H 0.5955 0.1265 0.5085 0.085 Uiso 1 1 calc R . .
C16 C 0.1725(6) 0.6919(5) 0.6036(4) 0.0373(18) Uani 1 1 d . . .
C17 C 0.1951(6) 0.7623(5) 0.5388(5) 0.047(2) Uani 1 1 d . . .
H17 H 0.2241 0.7426 0.4847 0.057 Uiso 1 1 calc R . .
C18 C 0.1756(7) 0.8595(6) 0.5530(5) 0.058(2) Uani 1 1 d . . .
H18 H 0.1941 0.9043 0.5094 0.069 Uiso 1 1 calc R . .
C19 C 0.1284(6) 0.8904(5) 0.6320(5) 0.053(2) Uani 1 1 d . . .
H19 H 0.1152 0.9563 0.6423 0.064 Uiso 1 1 calc R . .
C20 C 0.1007(6) 0.8233(5) 0.6962(5) 0.047(2) Uani 1 1 d . . .
H20 H 0.0652 0.8460 0.7486 0.057 Uiso 1 1 calc R . .
C21 C 0.1246(5) 0.7232(5) 0.6842(4) 0.0336(17) Uani 1 1 d . . .
C22 C 0.0935(6) 0.6534(5) 0.7560(4) 0.0329(18) Uani 1 1 d . . .
C23 C -0.5313(8) 0.4822(7) 1.3942(6) 0.065(3) Uani 1 1 d . . .
H23 H -0.5091 0.4440 1.4445 0.078 Uiso 1 1 calc R . .
C24 C -0.4664(6) 0.4491(6) 1.3186(5) 0.051(2) Uani 1 1 d . . .
H24 H -0.4038 0.3890 1.3191 0.062 Uiso 1 1 calc R . .
C25 C -0.4948(6) 0.5056(6) 1.2423(5) 0.0431(19) Uani 1 1 d . . .
C26 C -0.5895(7) 0.5899(6) 1.2470(6) 0.067(3) Uani 1 1 d . . .
H26 H -0.6130 0.6304 1.1978 0.080 Uiso 1 1 calc R . .
C27 C -0.6506(8) 0.6157(8) 1.3244(7) 0.083(3) Uani 1 1 d . . .
H27 H -0.7163 0.6727 1.3251 0.100 Uiso 1 1 calc R . .
C28 C -0.4255(6) 0.4796(6) 1.1597(5) 0.0400(19) Uani 1 1 d . . .
C29 C -0.3354(6) 0.3868(5) 1.1515(5) 0.0404(19) Uani 1 1 d . . .
H29 H -0.3195 0.3384 1.1986 0.048 Uiso 1 1 calc R . .
C30 C -0.2690(6) 0.3658(5) 1.0737(5) 0.0394(18) Uani 1 1 d . . .
C31 C -0.2984(5) 0.4410(5) 1.0057(5) 0.0368(18) Uani 1 1 d . . .
H31 H -0.2561 0.4305 0.9526 0.044 Uiso 1 1 calc R . .
C32 C -0.3902(6) 0.5313(5) 1.0163(4) 0.0353(18) Uani 1 1 d . . .
C33 C -0.4213(8) 0.6823(7) 0.8022(6) 0.066(3) Uani 1 1 d . . .
H33 H -0.3919 0.6716 0.7461 0.079 Uiso 1 1 calc R . .
C34 C -0.3811(6) 0.6004(6) 0.8623(5) 0.054(2) Uani 1 1 d . . .
H34 H -0.3264 0.5386 0.8468 0.064 Uiso 1 1 calc R . .
C35 C -0.4247(6) 0.6134(6) 0.9461(5) 0.044(2) Uani 1 1 d . . .
C36 C -0.5041(6) 0.7092(6) 0.9636(5) 0.054(2) Uani 1 1 d . . .
H36 H -0.5354 0.7225 1.0190 0.065 Uiso 1 1 calc R . .
C37 C -0.5359(7) 0.7849(7) 0.8961(7) 0.069(3) Uani 1 1 d . . .
H37 H -0.5891 0.8484 0.9091 0.083 Uiso 1 1 calc R . .
C38 C -0.1691(6) 0.2693(5) 1.0678(4) 0.0348(17) Uani 1 1 d . . .
C39 C -0.1782(7) 0.1772(6) 1.1059(5) 0.048(2) Uani 1 1 d . . .
H39 H -0.2457 0.1770 1.1331 0.057 Uiso 1 1 calc R . .
C40 C -0.0890(8) 0.0882(6) 1.1033(5) 0.057(2) Uani 1 1 d . . .
H40 H -0.0967 0.0271 1.1272 0.069 Uiso 1 1 calc R . .
C41 C 0.0131(7) 0.0856(6) 1.0662(5) 0.055(2) Uani 1 1 d . . .
H41 H 0.0742 0.0241 1.0664 0.066 Uiso 1 1 calc R . .
C42 C 0.0225(6) 0.1768(5) 1.0287(4) 0.044(2) Uani 1 1 d . . .
H42 H 0.0907 0.1765 1.0031 0.053 Uiso 1 1 calc R . .
C43 C -0.0686(6) 0.2691(5) 1.0285(4) 0.0272(16) Uani 1 1 d . . .
C44 C -0.0534(5) 0.3625(5) 0.9818(5) 0.0292(17) Uani 1 1 d . . .
C45 C 0.3342(8) 0.1149(6) 0.3897(5) 0.064(3) Uani 1 1 d . . .
H45 H 0.4046 0.1019 0.3605 0.076 Uiso 1 1 calc R . .
C46 C 0.3164(6) 0.1178(6) 0.4766(5) 0.051(2) Uani 1 1 d . . .
H46 H 0.3737 0.1082 0.5038 0.062 Uiso 1 1 calc R . .
C47 C 0.2142(7) 0.1347(5) 0.5223(5) 0.043(2) Uani 1 1 d . . .
C48 C 0.1328(7) 0.1471(6) 0.4778(5) 0.060(2) Uani 1 1 d . . .
H48 H 0.0622 0.1581 0.5055 0.072 Uiso 1 1 calc R . .
C49 C 0.1588(9) 0.1429(6) 0.3913(6) 0.067(3) Uani 1 1 d . . .
H49 H 0.1038 0.1499 0.3625 0.080 Uiso 1 1 calc R . .
C50 C 0.1864(6) 0.1433(5) 0.6152(5) 0.0373(18) Uani 1 1 d . . .
C51 C 0.2594(6) 0.1442(5) 0.6632(5) 0.042(2) Uani 1 1 d . . .
H51 H 0.3293 0.1387 0.6375 0.050 Uiso 1 1 calc R . .
C52 C 0.2273(6) 0.1532(4) 0.7501(5) 0.0339(18) Uani 1 1 d . . .
C53 C 0.1218(5) 0.1627(5) 0.7840(5) 0.0342(18) Uani 1 1 d . . .
H53 H 0.0968 0.1715 0.8410 0.041 Uiso 1 1 calc R . .
C54 C 0.0524(6) 0.1593(5) 0.7346(5) 0.0361(18) Uani 1 1 d . . .
C55 C -0.2062(7) 0.1109(7) 0.7713(7) 0.069(3) Uani 1 1 d . . .
H55 H -0.2362 0.0785 0.7457 0.083 Uiso 1 1 calc R . .
C56 C -0.1062(6) 0.1133(6) 0.7327(5) 0.056(2) Uani 1 1 d . . .
H56 H -0.0716 0.0841 0.6825 0.067 Uiso 1 1 calc R . .
C57 C -0.0579(6) 0.1596(5) 0.7691(5) 0.0393(19) Uani 1 1 d . . .
C58 C -0.1147(6) 0.2019(6) 0.8419(5) 0.054(2) Uani 1 1 d . . .
H58 H -0.0866 0.2346 0.8689 0.065 Uiso 1 1 calc R . .
C59 C -0.2153(7) 0.1957(6) 0.8753(6) 0.061(2) Uani 1 1 d . . .
H59 H -0.2525 0.2250 0.9250 0.073 Uiso 1 1 calc R . .
C60 C 0.3084(5) 0.1422(5) 0.8030(4) 0.0350(17) Uani 1 1 d . . .
C61 C 0.4020(6) 0.0512(5) 0.8026(5) 0.047(2) Uani 1 1 d . . .
H61 H 0.4111 0.0027 0.7683 0.057 Uiso 1 1 calc R . .
C62 C 0.4809(6) 0.0307(6) 0.8510(5) 0.052(2) Uani 1 1 d . . .
H62 H 0.5430 -0.0299 0.8482 0.063 Uiso 1 1 calc R . .
C63 C 0.4673(7) 0.1008(6) 0.9036(5) 0.063(3) Uani 1 1 d . . .
H63 H 0.5198 0.0869 0.9374 0.075 Uiso 1 1 calc R . .
C64 C 0.3770(6) 0.1909(6) 0.9064(5) 0.049(2) Uani 1 1 d . . .
H64 H 0.3685 0.2374 0.9426 0.058 Uiso 1 1 calc R . .
C65 C 0.2976(6) 0.2140(5) 0.8559(4) 0.0352(18) Uani 1 1 d . . .
C66 C 0.2074(5) 0.3185(5) 0.8558(5) 0.0320(17) Uani 1 1 d . . .
O7 O -0.1609(4) 0.6151(4) 0.9095(3) 0.0443(13) Uani 1 1 d D . .
H7A H -0.179(6) 0.676(2) 0.885(4) 0.053 Uiso 1 1 d D . .
H7B H -0.168(6) 0.626(5) 0.9598(19) 0.053 Uiso 1 1 d D . .
O8 O 0.7699(5) 0.8159(4) 0.8300(4) 0.0795(19) Uani 1 1 d . . .
O9 O 0.3982(11) 0.8647(10) 0.6669(9) 0.105(5) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.343(4) 2_567 ?
Gd1 O2 2.396(5) . ?
Gd1 O7 2.421(5) . ?
Gd1 O5 2.435(4) . ?
Gd1 O4 2.441(4) . ?
Gd1 O1 2.463(5) . ?
Gd1 O6 2.469(4) . ?
Gd1 N1 2.554(5) 2_566 ?
Gd1 O3 2.777(4) . ?
N1 C1 1.307(8) . ?
N1 C5 1.312(8) . ?
N1 Gd1 2.554(5) 2_566 ?
N2 C10 1.336(8) . ?
N2 C6 1.344(8) . ?
N3 C11 1.328(10) . ?
N3 C15 1.352(10) . ?
N4 C23 1.318(10) . ?
N4 C27 1.329(11) . ?
N5 C28 1.337(8) . ?
N5 C32 1.352(8) . ?
N6 C37 1.307(11) . ?
N6 C33 1.325(10) . ?
N7 C45 1.321(9) . ?
N7 C49 1.326(10) . ?
N8 C54 1.337(8) . ?
N8 C50 1.371(9) . ?
N9 C55 1.302(10) . ?
N9 C59 1.332(9) . ?
O1 C22 1.261(8) . ?
O2 C22 1.252(7) . ?
O3 C44 1.261(7) . ?
O3 Gd1 2.343(4) 2_567 ?
O4 C44 1.264(7) . ?
O5 C66 1.290(7) . ?
O6 C66 1.246(7) . ?
C1 C2 1.382(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(8) . ?
C3 C6 1.506(9) . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.385(8) . ?
C7 C8 1.397(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(9) . ?
C8 C16 1.501(8) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9300 . ?
C10 C13 1.473(9) . ?
C11 C12 1.378(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(9) . ?
C14 C15 1.340(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.394(9) . ?
C16 C21 1.400(9) . ?
C17 C18 1.368(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.498(9) . ?
C23 C24 1.388(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.356(10) . ?
C25 C28 1.480(9) . ?
C26 C27 1.374(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.396(9) . ?
C29 C30 1.391(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(9) . ?
C30 C38 1.489(9) . ?
C31 C32 1.389(9) . ?
C31 H31 0.9300 . ?
C32 C35 1.478(9) . ?
C33 C34 1.381(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(10) . ?
C36 C37 1.395(11) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.378(9) . ?
C38 C39 1.394(9) . ?
C39 C40 1.352(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.377(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.485(8) . ?
C45 C46 1.389(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.373(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(9) . ?
C47 C50 1.494(9) . ?
C48 C49 1.383(11) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.398(9) . ?
C51 C52 1.403(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.380(9) . ?
C52 C60 1.486(8) . ?
C53 C54 1.391(8) . ?
C53 H53 0.9300 . ?
C54 C57 1.482(9) . ?
C55 C56 1.381(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.384(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.364(10) . ?
C58 C59 1.391(10) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.398(9) . ?
C60 C65 1.412(9) . ?
C61 C62 1.372(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.377(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.368(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.395(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.497(9) . ?
O7 H7A 0.85(2) . ?
O7 H7B 0.84(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O2 90.04(16) 2_567 . ?
O3 Gd1 O7 81.77(16) 2_567 . ?
O2 Gd1 O7 126.49(17) . . ?
O3 Gd1 O5 75.81(14) 2_567 . ?
O2 Gd1 O5 86.74(16) . . ?
O7 Gd1 O5 139.87(16) . . ?
O3 Gd1 O4 115.47(15) 2_567 . ?
O2 Gd1 O4 145.31(15) . . ?
O7 Gd1 O4 82.34(17) . . ?
O5 Gd1 O4 78.01(16) . . ?
O3 Gd1 O1 83.37(15) 2_567 . ?
O2 Gd1 O1 53.65(15) . . ?
O7 Gd1 O1 72.87(17) . . ?
O5 Gd1 O1 135.17(15) . . ?
O4 Gd1 O1 146.50(15) . . ?
O3 Gd1 O6 126.85(15) 2_567 . ?
O2 Gd1 O6 74.19(16) . . ?
O7 Gd1 O6 147.45(16) . . ?
O5 Gd1 O6 53.36(14) . . ?
O4 Gd1 O6 71.69(15) . . ?
O1 Gd1 O6 120.52(15) . . ?
O3 Gd1 N1 157.10(16) 2_567 2_566 ?
O2 Gd1 N1 86.65(18) . 2_566 ?
O7 Gd1 N1 82.05(18) . 2_566 ?
O5 Gd1 N1 126.51(16) . 2_566 ?
O4 Gd1 N1 78.15(17) . 2_566 ?
O1 Gd1 N1 76.44(16) . 2_566 ?
O6 Gd1 N1 73.82(16) . 2_566 ?
O3 Gd1 O3 66.62(16) 2_567 . ?
O2 Gd1 O3 151.32(14) . . ?
O7 Gd1 O3 68.65(15) . . ?
O5 Gd1 O3 71.98(14) . . ?
O4 Gd1 O3 49.34(13) . . ?
O1 Gd1 O3 133.62(14) . . ?
O6 Gd1 O3 105.83(14) . . ?
N1 Gd1 O3 121.36(16) 2_566 . ?
C1 N1 C5 114.1(6) . . ?
C1 N1 Gd1 119.5(5) . 2_566 ?
C5 N1 Gd1 126.4(5) . 2_566 ?
C10 N2 C6 116.4(6) . . ?
C11 N3 C15 115.1(7) . . ?
C23 N4 C27 115.4(9) . . ?
C28 N5 C32 119.4(6) . . ?
C37 N6 C33 113.8(8) . . ?
C45 N7 C49 116.2(8) . . ?
C54 N8 C50 119.0(6) . . ?
C55 N9 C59 115.4(7) . . ?
C22 O1 Gd1 90.1(4) . . ?
C22 O2 Gd1 93.4(4) . . ?
C44 O3 Gd1 155.4(4) . 2_567 ?
C44 O3 Gd1 86.1(4) . . ?
Gd1 O3 Gd1 113.38(15) 2_567 . ?
C44 O4 Gd1 101.8(4) . . ?
C66 O5 Gd1 93.0(4) . . ?
C66 O6 Gd1 92.6(4) . . ?
N1 C1 C2 125.3(7) . . ?
N1 C1 H1 117.3 . . ?
C2 C1 H1 117.3 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 116.5(7) . . ?
C2 C3 C6 122.3(6) . . ?
C4 C3 C6 121.2(6) . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 125.4(7) . . ?
N1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
N2 C6 C7 123.6(6) . . ?
N2 C6 C3 116.4(6) . . ?
C7 C6 C3 119.8(6) . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 117.3(6) . . ?
C9 C8 C16 123.9(6) . . ?
C7 C8 C16 118.2(6) . . ?
C8 C9 C10 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 123.5(6) . . ?
N2 C10 C13 115.6(6) . . ?
C9 C10 C13 120.6(7) . . ?
N3 C11 C12 123.6(8) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 114.6(7) . . ?
C14 C13 C10 122.2(7) . . ?
C12 C13 C10 123.1(7) . . ?
C15 C14 C13 121.4(8) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 N3 124.5(9) . . ?
C14 C15 H15 117.7 . . ?
N3 C15 H15 117.7 . . ?
C17 C16 C21 119.0(6) . . ?
C17 C16 C8 116.5(6) . . ?
C21 C16 C8 124.4(6) . . ?
C18 C17 C16 121.6(7) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.5(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 121.5(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 118.5(7) . . ?
C20 C21 C22 119.3(6) . . ?
C16 C21 C22 122.1(6) . . ?
O2 C22 O1 121.5(7) . . ?
O2 C22 C21 119.6(7) . . ?
O1 C22 C21 118.8(6) . . ?
N4 C23 C24 123.4(9) . . ?
N4 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C25 C24 C23 120.1(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 116.2(8) . . ?
C26 C25 C28 120.5(8) . . ?
C24 C25 C28 123.2(7) . . ?
C25 C26 C27 120.0(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N4 C27 C26 124.8(9) . . ?
N4 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
N5 C28 C29 121.3(7) . . ?
N5 C28 C25 116.9(7) . . ?
C29 C28 C25 121.8(7) . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 116.6(7) . . ?
C31 C30 C38 123.6(7) . . ?
C29 C30 C38 119.7(7) . . ?
C32 C31 C30 120.7(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N5 C32 C31 121.2(7) . . ?
N5 C32 C35 116.0(7) . . ?
C31 C32 C35 122.8(7) . . ?
N6 C33 C34 127.0(9) . . ?
N6 C33 H33 116.5 . . ?
C34 C33 H33 116.5 . . ?
C35 C34 C33 117.8(8) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 117.2(7) . . ?
C34 C35 C32 123.2(7) . . ?
C36 C35 C32 119.7(8) . . ?
C35 C36 C37 118.4(8) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
N6 C37 C36 125.8(9) . . ?
N6 C37 H37 117.1 . . ?
C36 C37 H37 117.1 . . ?
C43 C38 C39 119.6(7) . . ?
C43 C38 C30 122.1(6) . . ?
C39 C38 C30 118.3(7) . . ?
C40 C39 C38 120.1(8) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 121.7(8) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 118.3(7) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C41 C42 C43 121.0(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C38 C43 C42 119.2(6) . . ?
C38 C43 C44 122.8(6) . . ?
C42 C43 C44 117.9(6) . . ?
O3 C44 O4 121.2(6) . . ?
O3 C44 C43 120.7(6) . . ?
O4 C44 C43 118.2(6) . . ?
N7 C45 C46 123.4(8) . . ?
N7 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C47 C46 C45 120.1(8) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 116.8(7) . . ?
C46 C47 C50 123.8(7) . . ?
C48 C47 C50 119.4(7) . . ?
C49 C48 C47 118.7(9) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
N7 C49 C48 124.7(9) . . ?
N7 C49 H49 117.7 . . ?
C48 C49 H49 117.7 . . ?
N8 C50 C51 121.0(7) . . ?
N8 C50 C47 115.7(7) . . ?
C51 C50 C47 123.3(7) . . ?
C50 C51 C52 120.1(7) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 117.0(7) . . ?
C53 C52 C60 122.6(7) . . ?
C51 C52 C60 120.1(6) . . ?
C52 C53 C54 121.2(7) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
N8 C54 C53 121.6(7) . . ?
N8 C54 C57 114.8(7) . . ?
C53 C54 C57 123.5(7) . . ?
N9 C55 C56 125.0(8) . . ?
N9 C55 H55 117.5 . . ?
C56 C55 H55 117.5 . . ?
C55 C56 C57 119.4(8) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 116.6(7) . . ?
C58 C57 C54 120.7(7) . . ?
C56 C57 C54 122.6(7) . . ?
C57 C58 C59 119.3(8) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
N9 C59 C58 124.3(8) . . ?
N9 C59 H59 117.9 . . ?
C58 C59 H59 117.9 . . ?
C61 C60 C65 117.0(6) . . ?
C61 C60 C52 117.2(6) . . ?
C65 C60 C52 125.8(6) . . ?
C62 C61 C60 122.6(7) . . ?
C62 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C61 C62 C63 119.3(7) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 120.3(8) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 121.0(7) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C60 119.7(6) . . ?
C64 C65 C66 117.7(6) . . ?
C60 C65 C66 122.4(6) . . ?
O6 C66 O5 120.6(6) . . ?
O6 C66 C65 120.6(6) . . ?
O5 C66 C65 118.8(6) . . ?
Gd1 O7 H7A 113(5) . . ?
Gd1 O7 H7B 109(5) . . ?
H7A O7 H7B 100(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Gd1 O1 C22 101.3(4) 2_567 . . . ?
O2 Gd1 O1 C22 6.3(4) . . . . ?
O7 Gd1 O1 C22 -175.3(4) . . . . ?
O5 Gd1 O1 C22 39.1(5) . . . . ?
O4 Gd1 O1 C22 -131.2(4) . . . . ?
O6 Gd1 O1 C22 -27.9(4) . . . . ?
N1 Gd1 O1 C22 -89.6(4) 2_566 . . . ?
O3 Gd1 O1 C22 149.8(3) . . . . ?
O3 Gd1 O2 C22 -88.1(4) 2_567 . . . ?
O7 Gd1 O2 C22 -8.3(5) . . . . ?
O5 Gd1 O2 C22 -163.9(4) . . . . ?
O4 Gd1 O2 C22 132.7(4) . . . . ?
O1 Gd1 O2 C22 -6.4(4) . . . . ?
O6 Gd1 O2 C22 143.4(4) . . . . ?
N1 Gd1 O2 C22 69.2(4) 2_566 . . . ?
O3 Gd1 O2 C22 -122.4(4) . . . . ?
O3 Gd1 O3 C44 -164.5(5) 2_567 . . . ?
O2 Gd1 O3 C44 -126.5(4) . . . . ?
O7 Gd1 O3 C44 105.4(4) . . . . ?
O5 Gd1 O3 C44 -82.5(4) . . . . ?
O4 Gd1 O3 C44 7.0(4) . . . . ?
O1 Gd1 O3 C44 141.4(4) . . . . ?
O6 Gd1 O3 C44 -40.6(4) . . . . ?
N1 Gd1 O3 C44 39.8(4) 2_566 . . . ?
O3 Gd1 O3 Gd1 0.0 2_567 . . 2_567 ?
O2 Gd1 O3 Gd1 37.9(4) . . . 2_567 ?
O7 Gd1 O3 Gd1 -90.1(2) . . . 2_567 ?
O5 Gd1 O3 Gd1 81.93(19) . . . 2_567 ?
O4 Gd1 O3 Gd1 171.4(3) . . . 2_567 ?
O1 Gd1 O3 Gd1 -54.1(3) . . . 2_567 ?
O6 Gd1 O3 Gd1 123.82(18) . . . 2_567 ?
N1 Gd1 O3 Gd1 -155.75(18) 2_566 . . 2_567 ?
O3 Gd1 O4 C44 1.6(4) 2_567 . . . ?
O2 Gd1 O4 C44 135.2(4) . . . . ?
O7 Gd1 O4 C44 -75.5(4) . . . . ?
O5 Gd1 O4 C44 69.3(4) . . . . ?
O1 Gd1 O4 C44 -117.6(4) . . . . ?
O6 Gd1 O4 C44 124.4(4) . . . . ?
N1 Gd1 O4 C44 -158.9(4) 2_566 . . . ?
O3 Gd1 O4 C44 -7.1(4) . . . . ?
O3 Gd1 O5 C66 -167.0(4) 2_567 . . . ?
O2 Gd1 O5 C66 -76.2(4) . . . . ?
O7 Gd1 O5 C66 134.9(4) . . . . ?
O4 Gd1 O5 C66 72.5(4) . . . . ?
O1 Gd1 O5 C66 -102.1(4) . . . . ?
O6 Gd1 O5 C66 -3.5(4) . . . . ?
N1 Gd1 O5 C66 7.2(5) 2_566 . . . ?
O3 Gd1 O5 C66 123.3(4) . . . . ?
O3 Gd1 O6 C66 23.7(5) 2_567 . . . ?
O2 Gd1 O6 C66 101.5(4) . . . . ?
O7 Gd1 O6 C66 -123.7(4) . . . . ?
O5 Gd1 O6 C66 3.6(4) . . . . ?
O4 Gd1 O6 C66 -84.9(4) . . . . ?
O1 Gd1 O6 C66 129.6(4) . . . . ?
N1 Gd1 O6 C66 -167.4(4) 2_566 . . . ?
O3 Gd1 O6 C66 -48.7(4) . . . . ?
C5 N1 C1 C2 0.1(16) . . . . ?
Gd1 N1 C1 C2 -177.0(9) 2_566 . . . ?
N1 C1 C2 C3 1.7(18) . . . . ?
C1 C2 C3 C4 -2.2(14) . . . . ?
C1 C2 C3 C6 175.5(9) . . . . ?
C2 C3 C4 C5 1.1(13) . . . . ?
C6 C3 C4 C5 -176.6(7) . . . . ?
C1 N1 C5 C4 -1.3(14) . . . . ?
Gd1 N1 C5 C4 175.5(6) 2_566 . . . ?
C3 C4 C5 N1 0.7(14) . . . . ?
C10 N2 C6 C7 1.8(10) . . . . ?
C10 N2 C6 C3 176.5(6) . . . . ?
C2 C3 C6 N2 -177.0(8) . . . . ?
C4 C3 C6 N2 0.6(10) . . . . ?
C2 C3 C6 C7 -2.0(11) . . . . ?
C4 C3 C6 C7 175.6(7) . . . . ?
N2 C6 C7 C8 -0.8(11) . . . . ?
C3 C6 C7 C8 -175.4(6) . . . . ?
C6 C7 C8 C9 -1.3(10) . . . . ?
C6 C7 C8 C16 169.7(6) . . . . ?
C7 C8 C9 C10 2.4(10) . . . . ?
C16 C8 C9 C10 -168.0(6) . . . . ?
C6 N2 C10 C9 -0.6(10) . . . . ?
C6 N2 C10 C13 -174.1(6) . . . . ?
C8 C9 C10 N2 -1.5(11) . . . . ?
C8 C9 C10 C13 171.7(6) . . . . ?
C15 N3 C11 C12 0.0(13) . . . . ?
N3 C11 C12 C13 -1.0(13) . . . . ?
C11 C12 C13 C14 1.7(11) . . . . ?
C11 C12 C13 C10 -174.3(7) . . . . ?
N2 C10 C13 C14 26.2(10) . . . . ?
C9 C10 C13 C14 -147.5(7) . . . . ?
N2 C10 C13 C12 -158.1(7) . . . . ?
C9 C10 C13 C12 28.2(11) . . . . ?
C12 C13 C14 C15 -1.6(11) . . . . ?
C10 C13 C14 C15 174.5(7) . . . . ?
C13 C14 C15 N3 0.6(14) . . . . ?
C11 N3 C15 C14 0.2(13) . . . . ?
C9 C8 C16 C17 112.8(8) . . . . ?
C7 C8 C16 C17 -57.5(9) . . . . ?
C9 C8 C16 C21 -71.4(10) . . . . ?
C7 C8 C16 C21 118.2(8) . . . . ?
C21 C16 C17 C18 2.7(11) . . . . ?
C8 C16 C17 C18 178.7(7) . . . . ?
C16 C17 C18 C19 -2.8(12) . . . . ?
C17 C18 C19 C20 -0.3(12) . . . . ?
C18 C19 C20 C21 3.5(12) . . . . ?
C19 C20 C21 C16 -3.5(11) . . . . ?
C19 C20 C21 C22 179.5(7) . . . . ?
C17 C16 C21 C20 0.4(10) . . . . ?
C8 C16 C21 C20 -175.2(7) . . . . ?
C17 C16 C21 C22 177.3(6) . . . . ?
C8 C16 C21 C22 1.7(11) . . . . ?
Gd1 O2 C22 O1 11.8(7) . . . . ?
Gd1 O2 C22 C21 -167.3(5) . . . . ?
Gd1 O1 C22 O2 -11.5(6) . . . . ?
Gd1 O1 C22 C21 167.6(5) . . . . ?
C20 C21 C22 O2 -131.6(7) . . . . ?
C16 C21 C22 O2 51.5(9) . . . . ?
C20 C21 C22 O1 49.2(9) . . . . ?
C16 C21 C22 O1 -127.7(7) . . . . ?
C27 N4 C23 C24 0.7(13) . . . . ?
N4 C23 C24 C25 2.0(13) . . . . ?
C23 C24 C25 C26 -2.6(11) . . . . ?
C23 C24 C25 C28 175.2(7) . . . . ?
C24 C25 C26 C27 0.7(12) . . . . ?
C28 C25 C26 C27 -177.1(8) . . . . ?
C23 N4 C27 C26 -2.8(15) . . . . ?
C25 C26 C27 N4 2.1(15) . . . . ?
C32 N5 C28 C29 -0.3(10) . . . . ?
C32 N5 C28 C25 178.6(6) . . . . ?
C26 C25 C28 N5 9.5(10) . . . . ?
C24 C25 C28 N5 -168.1(7) . . . . ?
C26 C25 C28 C29 -171.6(7) . . . . ?
C24 C25 C28 C29 10.8(11) . . . . ?
N5 C28 C29 C30 1.3(11) . . . . ?
C25 C28 C29 C30 -177.5(6) . . . . ?
C28 C29 C30 C31 -0.9(10) . . . . ?
C28 C29 C30 C38 175.9(6) . . . . ?
C29 C30 C31 C32 -0.6(10) . . . . ?
C38 C30 C31 C32 -177.2(6) . . . . ?
C28 N5 C32 C31 -1.2(10) . . . . ?
C28 N5 C32 C35 -179.6(6) . . . . ?
C30 C31 C32 N5 1.6(10) . . . . ?
C30 C31 C32 C35 180.0(6) . . . . ?
C37 N6 C33 C34 -0.2(14) . . . . ?
N6 C33 C34 C35 1.2(13) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C33 C34 C35 C32 178.9(7) . . . . ?
N5 C32 C35 C34 -169.9(7) . . . . ?
C31 C32 C35 C34 11.7(11) . . . . ?
N5 C32 C35 C36 10.7(10) . . . . ?
C31 C32 C35 C36 -167.7(7) . . . . ?
C34 C35 C36 C37 1.1(11) . . . . ?
C32 C35 C36 C37 -179.4(7) . . . . ?
C33 N6 C37 C36 -0.5(14) . . . . ?
C35 C36 C37 N6 0.0(13) . . . . ?
C31 C30 C38 C43 46.6(10) . . . . ?
C29 C30 C38 C43 -129.9(7) . . . . ?
C31 C30 C38 C39 -135.4(7) . . . . ?
C29 C30 C38 C39 48.0(9) . . . . ?
C43 C38 C39 C40 -0.8(11) . . . . ?
C30 C38 C39 C40 -178.8(7) . . . . ?
C38 C39 C40 C41 2.3(12) . . . . ?
C39 C40 C41 C42 -2.0(12) . . . . ?
C40 C41 C42 C43 0.3(11) . . . . ?
C39 C38 C43 C42 -0.9(10) . . . . ?
C30 C38 C43 C42 177.0(6) . . . . ?
C39 C38 C43 C44 175.8(6) . . . . ?
C30 C38 C43 C44 -6.2(10) . . . . ?
C41 C42 C43 C38 1.2(10) . . . . ?
C41 C42 C43 C44 -175.7(6) . . . . ?
Gd1 O3 C44 O4 -155.8(7) 2_567 . . . ?
Gd1 O3 C44 O4 -12.0(6) . . . . ?
Gd1 O3 C44 C43 23.2(14) 2_567 . . . ?
Gd1 O3 C44 C43 166.9(6) . . . . ?
Gd1 O4 C44 O3 14.0(7) . . . . ?
Gd1 O4 C44 C43 -165.0(5) . . . . ?
C38 C43 C44 O3 78.5(9) . . . . ?
C42 C43 C44 O3 -104.7(7) . . . . ?
C38 C43 C44 O4 -102.5(8) . . . . ?
C42 C43 C44 O4 74.3(8) . . . . ?
C49 N7 C45 C46 -3.2(13) . . . . ?
N7 C45 C46 C47 1.3(13) . . . . ?
C45 C46 C47 C48 0.7(11) . . . . ?
C45 C46 C47 C50 -177.4(7) . . . . ?
C46 C47 C48 C49 -0.7(11) . . . . ?
C50 C47 C48 C49 177.5(7) . . . . ?
C45 N7 C49 C48 3.2(13) . . . . ?
C47 C48 C49 N7 -1.4(13) . . . . ?
C54 N8 C50 C51 -0.3(10) . . . . ?
C54 N8 C50 C47 -179.9(6) . . . . ?
C46 C47 C50 N8 -174.5(7) . . . . ?
C48 C47 C50 N8 7.5(10) . . . . ?
C46 C47 C50 C51 5.9(11) . . . . ?
C48 C47 C50 C51 -172.1(7) . . . . ?
N8 C50 C51 C52 0.0(10) . . . . ?
C47 C50 C51 C52 179.6(6) . . . . ?
C50 C51 C52 C53 -1.1(9) . . . . ?
C50 C51 C52 C60 173.1(6) . . . . ?
C51 C52 C53 C54 2.5(9) . . . . ?
C60 C52 C53 C54 -171.5(6) . . . . ?
C50 N8 C54 C53 1.8(10) . . . . ?
C50 N8 C54 C57 -175.7(6) . . . . ?
C52 C53 C54 N8 -2.9(10) . . . . ?
C52 C53 C54 C57 174.3(6) . . . . ?
C59 N9 C55 C56 -0.3(14) . . . . ?
N9 C55 C56 C57 0.8(14) . . . . ?
C55 C56 C57 C58 -0.9(11) . . . . ?
C55 C56 C57 C54 175.9(8) . . . . ?
N8 C54 C57 C58 -157.0(7) . . . . ?
C53 C54 C57 C58 25.7(11) . . . . ?
N8 C54 C57 C56 26.3(10) . . . . ?
C53 C54 C57 C56 -151.1(7) . . . . ?
C56 C57 C58 C59 0.6(11) . . . . ?
C54 C57 C58 C59 -176.3(7) . . . . ?
C55 N9 C59 C58 -0.1(13) . . . . ?
C57 C58 C59 N9 -0.1(13) . . . . ?
C53 C52 C60 C61 117.5(7) . . . . ?
C51 C52 C60 C61 -56.3(9) . . . . ?
C53 C52 C60 C65 -60.1(10) . . . . ?
C51 C52 C60 C65 126.1(7) . . . . ?
C65 C60 C61 C62 0.0(11) . . . . ?
C52 C60 C61 C62 -177.8(7) . . . . ?
C60 C61 C62 C63 1.5(12) . . . . ?
C61 C62 C63 C64 -1.3(13) . . . . ?
C62 C63 C64 C65 -0.5(13) . . . . ?
C63 C64 C65 C60 2.1(11) . . . . ?
C63 C64 C65 C66 -173.7(7) . . . . ?
C61 C60 C65 C64 -1.8(10) . . . . ?
C52 C60 C65 C64 175.8(7) . . . . ?
C61 C60 C65 C66 173.7(6) . . . . ?
C52 C60 C65 C66 -8.6(11) . . . . ?
Gd1 O6 C66 O5 -6.4(7) . . . . ?
Gd1 O6 C66 C65 175.7(5) . . . . ?
Gd1 O5 C66 O6 6.5(7) . . . . ?
Gd1 O5 C66 C65 -175.6(5) . . . . ?
C64 C65 C66 O6 152.0(7) . . . . ?
C60 C65 C66 O6 -23.6(10) . . . . ?
C64 C65 C66 O5 -26.0(9) . . . . ?
C60 C65 C66 O5 158.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1750_0m
_database_code_depnum_ccdc_archive 'CCDC 1445069'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H88 N18 O17 Tb2'
_chemical_formula_weight         2516.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6431(17)
_cell_length_b                   14.3607(19)
_cell_length_c                   16.245(2)
_cell_angle_alpha                79.042(2)
_cell_angle_beta                 77.557(2)
_cell_angle_gamma                65.639(2)
_cell_volume                     2812.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4082
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      22.66

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14012
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9783
_reflns_number_gt                8235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+2.2345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9783
_refine_ls_number_parameters     772
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.971280(18) -0.008747(16) 0.135771(13) 0.02890(8) Uani 1 1 d . . .
N1 N 0.9554(3) 0.0173(3) 0.7305(2) 0.0399(10) Uani 1 1 d . . .
N2 N 0.7443(3) 0.0943(3) 0.4909(2) 0.0374(9) Uani 1 1 d . . .
N3 N 0.4078(4) 0.3528(4) 0.3738(4) 0.0695(15) Uani 1 1 d . . .
N4 N 0.3786(5) 0.0639(5) 0.3984(4) 0.0792(17) Uani 1 1 d . . .
N5 N 0.5487(3) 0.0500(3) 0.0931(3) 0.0430(10) Uani 1 1 d . . .
N6 N 0.5016(5) 0.2732(4) -0.1838(4) 0.0682(15) Uani 1 1 d . . .
N7 N 1.2603(4) 0.3495(4) 0.1601(4) 0.0670(14) Uani 1 1 d . . .
N8 N 0.9162(3) 0.3491(3) 0.3501(3) 0.0389(10) Uani 1 1 d . . .
N9 N 0.7442(5) 0.3718(4) 0.6549(3) 0.0602(13) Uani 1 1 d . . .
O1 O 1.0013(3) -0.1842(3) 0.2042(2) 0.0417(8) Uani 1 1 d . . .
O2 O 0.8380(3) -0.0641(3) 0.2259(2) 0.0425(8) Uani 1 1 d . . .
O3 O 0.9484(3) -0.0703(2) 0.02207(19) 0.0352(7) Uani 1 1 d . . .
O4 O 0.9599(3) -0.1270(2) -0.09664(19) 0.0394(8) Uani 1 1 d . . .
O5 O 0.8409(3) 0.1413(2) 0.20642(19) 0.0367(8) Uani 1 1 d . . .
O6 O 0.8203(3) 0.1319(2) 0.07930(19) 0.0401(8) Uani 1 1 d . . .
C1 C 0.9881(6) -0.0658(5) 0.6925(5) 0.096(3) Uani 1 1 d . . .
H1 H 1.0405 -0.1254 0.7149 0.115 Uiso 1 1 calc R . .
C2 C 0.9513(6) -0.0716(5) 0.6231(5) 0.092(3) Uani 1 1 d . . .
H2 H 0.9803 -0.1330 0.5989 0.111 Uiso 1 1 calc R . .
C3 C 0.8725(4) 0.0118(3) 0.5888(3) 0.0347(11) Uani 1 1 d . . .
C4 C 0.8388(5) 0.0983(4) 0.6270(3) 0.0562(16) Uani 1 1 d . . .
H4 H 0.7862 0.1587 0.6059 0.067 Uiso 1 1 calc R . .
C5 C 0.8814(5) 0.0978(4) 0.6964(3) 0.0563(16) Uani 1 1 d . . .
H5 H 0.8559 0.1589 0.7206 0.068 Uiso 1 1 calc R . .
C6 C 0.8238(4) 0.0076(3) 0.5173(3) 0.0335(10) Uani 1 1 d . . .
C7 C 0.8558(4) -0.0843(3) 0.4832(3) 0.0337(11) Uani 1 1 d . . .
H7 H 0.9121 -0.1427 0.5025 0.040 Uiso 1 1 calc R . .
C8 C 0.8045(4) -0.0891(3) 0.4211(3) 0.0316(10) Uani 1 1 d . . .
C9 C 0.7242(4) 0.0016(3) 0.3916(3) 0.0348(11) Uani 1 1 d . . .
H9 H 0.6904 0.0026 0.3472 0.042 Uiso 1 1 calc R . .
C10 C 0.6950(4) 0.0906(3) 0.4288(3) 0.0324(10) Uani 1 1 d . . .
C11 C 0.4685(5) 0.2883(5) 0.3168(4) 0.0610(16) Uani 1 1 d . . .
H11 H 0.4460 0.3005 0.2642 0.073 Uiso 1 1 calc R . .
C12 C 0.5630(4) 0.2042(4) 0.3307(3) 0.0451(13) Uani 1 1 d . . .
H12 H 0.6020 0.1615 0.2884 0.054 Uiso 1 1 calc R . .
C13 C 0.5991(4) 0.1839(4) 0.4077(3) 0.0374(11) Uani 1 1 d . . .
C14 C 0.5372(4) 0.2501(4) 0.4676(4) 0.0499(14) Uani 1 1 d . . .
H14 H 0.5577 0.2393 0.5207 0.060 Uiso 1 1 calc R . .
C15 C 0.4447(5) 0.3322(5) 0.4478(5) 0.0682(18) Uani 1 1 d . . .
H15 H 0.4049 0.3765 0.4888 0.082 Uiso 1 1 calc R . .
C16 C 0.8265(4) -0.1912(3) 0.3961(3) 0.0344(11) Uani 1 1 d . . .
C17 C 0.8022(4) -0.2613(4) 0.4600(3) 0.0488(13) Uani 1 1 d . . .
H17 H 0.7713 -0.2417 0.5141 0.059 Uiso 1 1 calc R . .
C18 C 0.8233(5) -0.3588(4) 0.4446(4) 0.0585(16) Uani 1 1 d . . .
H18 H 0.8047 -0.4041 0.4878 0.070 Uiso 1 1 calc R . .
C19 C 0.8714(5) -0.3903(4) 0.3660(4) 0.0553(15) Uani 1 1 d . . .
H19 H 0.8855 -0.4565 0.3558 0.066 Uiso 1 1 calc R . .
C20 C 0.8986(4) -0.3231(4) 0.3025(3) 0.0467(13) Uani 1 1 d . . .
H20 H 0.9336 -0.3451 0.2498 0.056 Uiso 1 1 calc R . .
C21 C 0.8747(4) -0.2228(3) 0.3157(3) 0.0328(10) Uani 1 1 d . . .
C22 C 0.9056(4) -0.1527(4) 0.2444(3) 0.0346(11) Uani 1 1 d . . .
C23 C 0.4691(6) -0.0195(5) 0.3938(4) 0.0664(17) Uani 1 1 d . . .
H23 H 0.4907 -0.0583 0.4443 0.080 Uiso 1 1 calc R . .
C24 C 0.5339(5) -0.0528(5) 0.3187(3) 0.0514(14) Uani 1 1 d . . .
H24 H 0.5958 -0.1134 0.3192 0.062 Uiso 1 1 calc R . .
C25 C 0.5055(4) 0.0048(4) 0.2427(3) 0.0443(12) Uani 1 1 d . . .
C26 C 0.4100(5) 0.0907(5) 0.2480(4) 0.0683(18) Uani 1 1 d . . .
H26 H 0.3870 0.1319 0.1987 0.082 Uiso 1 1 calc R . .
C27 C 0.3482(6) 0.1162(6) 0.3252(5) 0.079(2) Uani 1 1 d . . .
H27 H 0.2821 0.1726 0.3264 0.094 Uiso 1 1 calc R . .
C28 C 0.5754(4) -0.0216(4) 0.1589(3) 0.0410(12) Uani 1 1 d . . .
C29 C 0.6649(4) -0.1139(4) 0.1514(3) 0.0400(12) Uani 1 1 d . . .
H29 H 0.6802 -0.1627 0.1986 0.048 Uiso 1 1 calc R . .
C30 C 0.7311(4) -0.1336(4) 0.0746(3) 0.0358(11) Uani 1 1 d . . .
C31 C 0.7020(4) -0.0592(4) 0.0061(3) 0.0354(11) Uani 1 1 d . . .
H31 H 0.7435 -0.0699 -0.0474 0.042 Uiso 1 1 calc R . .
C32 C 0.6107(4) 0.0315(4) 0.0175(3) 0.0382(11) Uani 1 1 d . . .
C33 C 0.4640(5) 0.2849(5) -0.1026(4) 0.0632(17) Uani 1 1 d . . .
H33 H 0.4118 0.3488 -0.0894 0.076 Uiso 1 1 calc R . .
C34 C 0.4961(4) 0.2099(4) -0.0364(4) 0.0536(15) Uani 1 1 d . . .
H34 H 0.4651 0.2229 0.0192 0.064 Uiso 1 1 calc R . .
C35 C 0.5762(4) 0.1136(4) -0.0540(3) 0.0423(12) Uani 1 1 d . . .
C36 C 0.6185(5) 0.1015(5) -0.1382(3) 0.0540(14) Uani 1 1 d . . .
H36 H 0.6730 0.0396 -0.1537 0.065 Uiso 1 1 calc R . .
C37 C 0.5788(5) 0.1826(5) -0.1989(4) 0.0640(17) Uani 1 1 d . . .
H37 H 0.6089 0.1727 -0.2552 0.077 Uiso 1 1 calc R . .
C38 C 0.8292(4) -0.2306(3) 0.0682(3) 0.0323(10) Uani 1 1 d . . .
C39 C 0.8224(5) -0.3238(4) 0.1053(3) 0.0458(13) Uani 1 1 d . . .
H39 H 0.7554 -0.3246 0.1325 0.055 Uiso 1 1 calc R . .
C40 C 0.9121(5) -0.4144(4) 0.1027(4) 0.0551(15) Uani 1 1 d . . .
H40 H 0.9050 -0.4762 0.1257 0.066 Uiso 1 1 calc R . .
C41 C 1.0120(5) -0.4141(4) 0.0662(3) 0.0522(15) Uani 1 1 d . . .
H41 H 1.0736 -0.4750 0.0666 0.063 Uiso 1 1 calc R . .
C42 C 1.0209(4) -0.3227(4) 0.0288(3) 0.0407(12) Uani 1 1 d . . .
H42 H 1.0887 -0.3226 0.0028 0.049 Uiso 1 1 calc R . .
C43 C 0.9307(4) -0.2313(3) 0.0293(3) 0.0312(10) Uani 1 1 d . . .
C44 C 0.9462(3) -0.1365(3) -0.0176(3) 0.0296(10) Uani 1 1 d . . .
C45 C 1.2146(5) 0.3042(5) 0.1258(4) 0.0584(15) Uani 1 1 d . . .
H45 H 1.2521 0.2748 0.0761 0.070 Uiso 1 1 calc R . .
C46 C 1.1160(4) 0.2971(4) 0.1578(3) 0.0481(13) Uani 1 1 d . . .
H46 H 1.0886 0.2643 0.1300 0.058 Uiso 1 1 calc R . .
C47 C 1.0574(4) 0.3396(4) 0.2322(3) 0.0392(12) Uani 1 1 d . . .
C48 C 1.1056(5) 0.3851(4) 0.2694(4) 0.0564(15) Uani 1 1 d . . .
H48 H 1.0706 0.4140 0.3197 0.068 Uiso 1 1 calc R . .
C49 C 1.2053(5) 0.3880(5) 0.2323(5) 0.0701(19) Uani 1 1 d . . .
H49 H 1.2360 0.4187 0.2594 0.084 Uiso 1 1 calc R . .
C50 C 0.9470(4) 0.3403(3) 0.2671(3) 0.0356(11) Uani 1 1 d . . .
C51 C 0.8786(4) 0.3372(3) 0.2163(3) 0.0358(11) Uani 1 1 d . . .
H51 H 0.9034 0.3292 0.1591 0.043 Uiso 1 1 calc R . .
C52 C 0.7736(4) 0.3462(3) 0.2509(3) 0.0333(11) Uani 1 1 d . . .
C53 C 0.7421(4) 0.3550(3) 0.3367(3) 0.0380(11) Uani 1 1 d . . .
H53 H 0.6723 0.3604 0.3624 0.046 Uiso 1 1 calc R . .
C54 C 0.8158(4) 0.3556(3) 0.3851(3) 0.0390(12) Uani 1 1 d . . .
C55 C 0.6663(5) 0.3846(5) 0.6100(4) 0.0613(16) Uani 1 1 d . . .
H55 H 0.5965 0.3952 0.6390 0.074 Uiso 1 1 calc R . .
C56 C 0.6846(5) 0.3827(4) 0.5239(3) 0.0509(14) Uani 1 1 d . . .
H56 H 0.6272 0.3942 0.4959 0.061 Uiso 1 1 calc R . .
C57 C 0.7865(4) 0.3643(4) 0.4786(3) 0.0410(12) Uani 1 1 d . . .
C58 C 0.8671(5) 0.3526(4) 0.5243(4) 0.0554(15) Uani 1 1 d . . .
H58 H 0.9375 0.3419 0.4969 0.066 Uiso 1 1 calc R . .
C59 C 0.8410(6) 0.3570(5) 0.6111(4) 0.0655(17) Uani 1 1 d . . .
H59 H 0.8961 0.3489 0.6404 0.079 Uiso 1 1 calc R . .
C60 C 0.6919(4) 0.3562(3) 0.1973(3) 0.0329(10) Uani 1 1 d . . .
C61 C 0.5986(4) 0.4477(4) 0.1981(3) 0.0473(13) Uani 1 1 d . . .
H61 H 0.5895 0.4962 0.2328 0.057 Uiso 1 1 calc R . .
C62 C 0.5206(5) 0.4676(4) 0.1489(4) 0.0564(15) Uani 1 1 d . . .
H62 H 0.4591 0.5286 0.1509 0.068 Uiso 1 1 calc R . .
C63 C 0.5332(5) 0.3981(5) 0.0972(4) 0.0614(16) Uani 1 1 d . . .
H63 H 0.4800 0.4112 0.0643 0.074 Uiso 1 1 calc R . .
C64 C 0.6245(4) 0.3084(4) 0.0934(3) 0.0480(13) Uani 1 1 d . . .
H64 H 0.6333 0.2622 0.0567 0.058 Uiso 1 1 calc R . .
C65 C 0.7046(4) 0.2853(4) 0.1442(3) 0.0350(11) Uani 1 1 d . . .
C66 C 0.7936(4) 0.1813(3) 0.1433(3) 0.0318(10) Uani 1 1 d . . .
O7 O 1.1588(3) -0.1136(3) 0.0904(2) 0.0437(8) Uani 1 1 d D . .
H7A H 1.187(4) -0.1758(19) 0.110(3) 0.052 Uiso 1 1 d D . .
H7B H 1.182(4) -0.126(4) 0.0396(16) 0.052 Uiso 1 1 d D . .
O8 O 0.2301(4) 0.6834(3) 0.1682(3) 0.0816(14) Uani 1 1 d . . .
O9 O 0.3993(8) 0.3694(8) 0.6654(6) 0.087(3) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.321(3) . ?
Tb1 O2 2.384(3) . ?
Tb1 O7 2.406(3) . ?
Tb1 O6 2.416(3) . ?
Tb1 O4 2.422(3) 2_755 ?
Tb1 O5 2.454(3) . ?
Tb1 O1 2.456(3) . ?
Tb1 N1 2.543(4) 2_756 ?
Tb1 O3 2.788(3) 2_755 ?
Tb1 C44 2.964(4) 2_755 ?
N1 C5 1.303(6) . ?
N1 C1 1.314(7) . ?
N1 Tb1 2.543(4) 2_756 ?
N2 C6 1.339(6) . ?
N2 C10 1.347(5) . ?
N3 C11 1.329(8) . ?
N3 C15 1.337(8) . ?
N4 C23 1.319(8) . ?
N4 C27 1.329(9) . ?
N5 C28 1.331(6) . ?
N5 C32 1.336(6) . ?
N6 C37 1.320(8) . ?
N6 C33 1.325(8) . ?
N7 C45 1.322(7) . ?
N7 C49 1.331(8) . ?
N8 C54 1.337(6) . ?
N8 C50 1.337(6) . ?
N9 C59 1.309(7) . ?
N9 C55 1.350(7) . ?
O1 C22 1.263(5) . ?
O2 C22 1.252(6) . ?
O3 C44 1.259(5) . ?
O3 Tb1 2.788(3) 2_755 ?
O4 C44 1.246(5) . ?
O4 Tb1 2.422(3) 2_755 ?
O5 C66 1.247(5) . ?
O6 C66 1.273(5) . ?
C1 C2 1.357(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(7) . ?
C3 C6 1.479(6) . ?
C4 C5 1.373(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.392(6) . ?
C7 C8 1.372(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(6) . ?
C8 C16 1.488(6) . ?
C9 C10 1.389(6) . ?
C9 H9 0.9300 . ?
C10 C13 1.482(6) . ?
C11 C12 1.382(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(7) . ?
C14 C15 1.374(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.389(6) . ?
C16 C21 1.396(6) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.493(6) . ?
C23 C24 1.381(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(8) . ?
C25 C28 1.497(7) . ?
C26 C27 1.372(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.388(7) . ?
C29 C30 1.375(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(6) . ?
C30 C38 1.482(7) . ?
C31 C32 1.392(7) . ?
C31 H31 0.9300 . ?
C32 C35 1.489(7) . ?
C33 C34 1.371(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.398(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(7) . ?
C36 C37 1.376(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.389(6) . ?
C38 C39 1.391(6) . ?
C39 C40 1.371(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.501(6) . ?
C44 Tb1 2.964(4) 2_755 ?
C45 C46 1.372(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.379(7) . ?
C47 C50 1.488(7) . ?
C48 C49 1.378(8) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.391(6) . ?
C51 C52 1.383(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(6) . ?
C52 C60 1.503(6) . ?
C53 C54 1.408(7) . ?
C53 H53 0.9300 . ?
C54 C57 1.501(7) . ?
C55 C56 1.371(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.369(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.393(7) . ?
C58 C59 1.385(8) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C65 1.392(6) . ?
C60 C61 1.402(6) . ?
C61 C62 1.372(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.359(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.374(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.403(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.487(6) . ?
O7 H7A 0.841(19) . ?
O7 H7B 0.840(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O2 90.10(11) . . ?
O3 Tb1 O7 81.33(12) . . ?
O2 Tb1 O7 127.05(12) . . ?
O3 Tb1 O6 75.89(10) . . ?
O2 Tb1 O6 86.34(11) . . ?
O7 Tb1 O6 139.51(11) . . ?
O3 Tb1 O4 114.64(10) . 2_755 ?
O2 Tb1 O4 145.75(11) . 2_755 ?
O7 Tb1 O4 81.93(12) . 2_755 ?
O6 Tb1 O4 77.91(11) . 2_755 ?
O3 Tb1 O5 126.89(10) . . ?
O2 Tb1 O5 74.30(11) . . ?
O7 Tb1 O5 147.47(12) . . ?
O6 Tb1 O5 53.15(10) . . ?
O4 Tb1 O5 71.89(11) 2_755 . ?
O3 Tb1 O1 83.13(11) . . ?
O2 Tb1 O1 53.72(11) . . ?
O7 Tb1 O1 73.36(12) . . ?
O6 Tb1 O1 134.76(11) . . ?
O4 Tb1 O1 147.10(11) 2_755 . ?
O5 Tb1 O1 120.83(11) . . ?
O3 Tb1 N1 156.92(12) . 2_756 ?
O2 Tb1 N1 86.93(12) . 2_756 ?
O7 Tb1 N1 82.27(12) . 2_756 ?
O6 Tb1 N1 126.65(11) . 2_756 ?
O4 Tb1 N1 78.79(12) 2_755 2_756 ?
O5 Tb1 N1 74.12(11) . 2_756 ?
O1 Tb1 N1 76.68(12) . 2_756 ?
O3 Tb1 O3 66.19(11) . 2_755 ?
O2 Tb1 O3 150.85(10) . 2_755 ?
O7 Tb1 O3 68.22(10) . 2_755 ?
O6 Tb1 O3 72.04(10) . 2_755 ?
O4 Tb1 O3 48.93(9) 2_755 2_755 ?
O5 Tb1 O3 105.70(10) . 2_755 ?
O1 Tb1 O3 133.41(10) . 2_755 ?
N1 Tb1 O3 121.58(11) 2_756 2_755 ?
O3 Tb1 C44 90.50(11) . 2_755 ?
O2 Tb1 C44 156.28(12) . 2_755 ?
O7 Tb1 C44 76.41(12) . 2_755 ?
O6 Tb1 C44 70.84(11) . 2_755 ?
O4 Tb1 C44 24.16(11) 2_755 2_755 ?
O5 Tb1 C44 86.49(11) . 2_755 ?
O1 Tb1 C44 149.71(11) . 2_755 ?
N1 Tb1 C44 101.30(12) 2_756 2_755 ?
O3 Tb1 C44 25.05(10) 2_755 2_755 ?
C5 N1 C1 114.4(4) . . ?
C5 N1 Tb1 125.6(3) . 2_756 ?
C1 N1 Tb1 119.9(3) . 2_756 ?
C6 N2 C10 117.7(4) . . ?
C11 N3 C15 115.4(5) . . ?
C23 N4 C27 116.6(6) . . ?
C28 N5 C32 118.4(4) . . ?
C37 N6 C33 115.1(5) . . ?
C45 N7 C49 115.6(5) . . ?
C54 N8 C50 118.5(4) . . ?
C59 N9 C55 115.8(5) . . ?
C22 O1 Tb1 90.2(3) . . ?
C22 O2 Tb1 93.9(3) . . ?
C44 O3 Tb1 156.1(3) . . ?
C44 O3 Tb1 85.3(3) . 2_755 ?
Tb1 O3 Tb1 113.82(11) . 2_755 ?
C44 O4 Tb1 103.1(3) . 2_755 ?
C66 O5 Tb1 92.8(3) . . ?
C66 O6 Tb1 93.9(3) . . ?
N1 C1 C2 125.1(5) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 114.9(5) . . ?
C2 C3 C6 122.6(4) . . ?
C4 C3 C6 122.4(4) . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 124.2(5) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C7 122.4(4) . . ?
N2 C6 C3 116.8(4) . . ?
C7 C6 C3 120.7(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 117.5(4) . . ?
C7 C8 C16 119.2(4) . . ?
C9 C8 C16 122.8(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 C13 116.6(4) . . ?
C9 C10 C13 120.6(4) . . ?
N3 C11 C12 124.0(6) . . ?
N3 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 117.1(5) . . ?
C14 C13 C10 120.6(4) . . ?
C12 C13 C10 122.1(5) . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 124.7(6) . . ?
N3 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 C8 116.2(4) . . ?
C21 C16 C8 125.1(4) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 121.1(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 119.3(4) . . ?
C20 C21 C22 119.0(4) . . ?
C16 C21 C22 121.6(4) . . ?
O2 C22 O1 121.0(4) . . ?
O2 C22 C21 120.4(4) . . ?
O1 C22 C21 118.7(4) . . ?
N4 C23 C24 124.1(6) . . ?
N4 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 116.2(5) . . ?
C26 C25 C28 121.1(5) . . ?
C24 C25 C28 122.7(5) . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N4 C27 C26 122.9(7) . . ?
N4 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N5 C28 C29 122.3(5) . . ?
N5 C28 C25 116.1(5) . . ?
C29 C28 C25 121.6(5) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 117.0(5) . . ?
C29 C30 C38 119.8(4) . . ?
C31 C30 C38 123.1(4) . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N5 C32 C31 122.0(4) . . ?
N5 C32 C35 116.1(4) . . ?
C31 C32 C35 121.9(5) . . ?
N6 C33 C34 125.0(6) . . ?
N6 C33 H33 117.5 . . ?
C34 C33 H33 117.5 . . ?
C33 C34 C35 119.0(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 116.6(5) . . ?
C36 C35 C32 124.1(5) . . ?
C34 C35 C32 119.2(5) . . ?
C37 C36 C35 118.9(6) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N6 C37 C36 125.4(6) . . ?
N6 C37 H37 117.3 . . ?
C36 C37 H37 117.3 . . ?
C43 C38 C39 118.0(4) . . ?
C43 C38 C30 121.9(4) . . ?
C39 C38 C30 120.1(4) . . ?
C40 C39 C38 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 119.5(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C38 119.9(4) . . ?
C42 C43 C44 117.5(4) . . ?
C38 C43 C44 122.5(4) . . ?
O4 C44 O3 121.3(4) . . ?
O4 C44 C43 118.1(4) . . ?
O3 C44 C43 120.6(4) . . ?
O4 C44 Tb1 52.7(2) . 2_755 ?
O3 C44 Tb1 69.6(2) . 2_755 ?
C43 C44 Tb1 164.4(3) . 2_755 ?
N7 C45 C46 125.0(6) . . ?
N7 C45 H45 117.5 . . ?
C46 C45 H45 117.5 . . ?
C45 C46 C47 119.3(5) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 116.0(5) . . ?
C48 C47 C50 122.1(5) . . ?
C46 C47 C50 121.9(4) . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
N7 C49 C48 123.7(6) . . ?
N7 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
N8 C50 C51 122.4(5) . . ?
N8 C50 C47 115.2(4) . . ?
C51 C50 C47 122.3(4) . . ?
C52 C51 C50 119.9(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 117.6(4) . . ?
C53 C52 C60 119.9(4) . . ?
C51 C52 C60 122.3(4) . . ?
C52 C53 C54 119.7(5) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
N8 C54 C53 121.8(4) . . ?
N8 C54 C57 116.0(4) . . ?
C53 C54 C57 122.2(5) . . ?
N9 C55 C56 123.4(6) . . ?
N9 C55 H55 118.3 . . ?
C56 C55 H55 118.3 . . ?
C57 C56 C55 120.6(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 116.3(5) . . ?
C56 C57 C54 124.6(5) . . ?
C58 C57 C54 119.1(5) . . ?
C59 C58 C57 119.2(6) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
N9 C59 C58 124.6(6) . . ?
N9 C59 H59 117.7 . . ?
C58 C59 H59 117.7 . . ?
C65 C60 C61 118.2(4) . . ?
C65 C60 C52 125.3(4) . . ?
C61 C60 C52 116.4(4) . . ?
C62 C61 C60 121.7(5) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C63 C62 C61 119.9(5) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.1(5) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 121.1(5) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C60 C65 C64 118.9(4) . . ?
C60 C65 C66 123.7(4) . . ?
C64 C65 C66 117.1(4) . . ?
O5 C66 O6 119.8(4) . . ?
O5 C66 C65 119.7(4) . . ?
O6 C66 C65 120.5(4) . . ?
Tb1 O7 H7A 121(4) . . ?
Tb1 O7 H7B 121(4) . . ?
H7A O7 H7B 94(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Tb1 O1 C22 -101.4(3) . . . . ?
O2 Tb1 O1 C22 -6.2(2) . . . . ?
O7 Tb1 O1 C22 175.6(3) . . . . ?
O6 Tb1 O1 C22 -39.2(3) . . . . ?
O4 Tb1 O1 C22 132.6(3) 2_755 . . . ?
O5 Tb1 O1 C22 27.8(3) . . . . ?
N1 Tb1 O1 C22 89.8(3) 2_756 . . . ?
O3 Tb1 O1 C22 -149.1(2) 2_755 . . . ?
C44 Tb1 O1 C22 179.5(3) 2_755 . . . ?
O3 Tb1 O2 C22 87.7(3) . . . . ?
O7 Tb1 O2 C22 8.5(3) . . . . ?
O6 Tb1 O2 C22 163.5(3) . . . . ?
O4 Tb1 O2 C22 -134.3(3) 2_755 . . . ?
O5 Tb1 O2 C22 -143.8(3) . . . . ?
O1 Tb1 O2 C22 6.3(2) . . . . ?
N1 Tb1 O2 C22 -69.4(3) 2_756 . . . ?
O3 Tb1 O2 C22 122.0(3) 2_755 . . . ?
C44 Tb1 O2 C22 179.1(3) 2_755 . . . ?
O2 Tb1 O3 C44 -56.6(7) . . . . ?
O7 Tb1 O3 C44 71.0(7) . . . . ?
O6 Tb1 O3 C44 -142.8(7) . . . . ?
O4 Tb1 O3 C44 147.9(7) 2_755 . . . ?
O5 Tb1 O3 C44 -126.9(7) . . . . ?
O1 Tb1 O3 C44 -3.2(7) . . . . ?
N1 Tb1 O3 C44 25.8(9) 2_756 . . . ?
O3 Tb1 O3 C44 140.9(8) 2_755 . . . ?
C44 Tb1 O3 C44 147.1(7) 2_755 . . . ?
O2 Tb1 O3 Tb1 162.52(13) . . . 2_755 ?
O7 Tb1 O3 Tb1 -69.95(13) . . . 2_755 ?
O6 Tb1 O3 Tb1 76.32(13) . . . 2_755 ?
O4 Tb1 O3 Tb1 6.99(16) 2_755 . . 2_755 ?
O5 Tb1 O3 Tb1 92.21(15) . . . 2_755 ?
O1 Tb1 O3 Tb1 -144.08(14) . . . 2_755 ?
N1 Tb1 O3 Tb1 -115.1(3) 2_756 . . 2_755 ?
O3 Tb1 O3 Tb1 0.0 2_755 . . 2_755 ?
C44 Tb1 O3 Tb1 6.23(13) 2_755 . . 2_755 ?
O3 Tb1 O5 C66 -22.7(3) . . . . ?
O2 Tb1 O5 C66 -100.7(3) . . . . ?
O7 Tb1 O5 C66 123.0(3) . . . . ?
O6 Tb1 O5 C66 -3.3(3) . . . . ?
O4 Tb1 O5 C66 84.9(3) 2_755 . . . ?
O1 Tb1 O5 C66 -128.6(3) . . . . ?
N1 Tb1 O5 C66 168.1(3) 2_756 . . . ?
O3 Tb1 O5 C66 49.0(3) 2_755 . . . ?
C44 Tb1 O5 C66 65.3(3) 2_755 . . . ?
O3 Tb1 O6 C66 167.4(3) . . . . ?
O2 Tb1 O6 C66 76.4(3) . . . . ?
O7 Tb1 O6 C66 -134.9(3) . . . . ?
O4 Tb1 O6 C66 -73.0(3) 2_755 . . . ?
O5 Tb1 O6 C66 3.3(2) . . . . ?
O1 Tb1 O6 C66 102.4(3) . . . . ?
N1 Tb1 O6 C66 -7.1(3) 2_756 . . . ?
O3 Tb1 O6 C66 -123.5(3) 2_755 . . . ?
C44 Tb1 O6 C66 -97.1(3) 2_755 . . . ?
C5 N1 C1 C2 0.5(12) . . . . ?
Tb1 N1 C1 C2 177.1(7) 2_756 . . . ?
N1 C1 C2 C3 -2.0(14) . . . . ?
C1 C2 C3 C4 2.4(11) . . . . ?
C1 C2 C3 C6 -175.4(7) . . . . ?
C2 C3 C4 C5 -1.5(9) . . . . ?
C6 C3 C4 C5 176.2(5) . . . . ?
C1 N1 C5 C4 0.5(9) . . . . ?
Tb1 N1 C5 C4 -175.9(5) 2_756 . . . ?
C3 C4 C5 N1 0.1(10) . . . . ?
C10 N2 C6 C7 -0.2(7) . . . . ?
C10 N2 C6 C3 -176.6(4) . . . . ?
C2 C3 C6 N2 178.0(6) . . . . ?
C4 C3 C6 N2 0.4(7) . . . . ?
C2 C3 C6 C7 1.6(8) . . . . ?
C4 C3 C6 C7 -176.0(5) . . . . ?
N2 C6 C7 C8 -1.0(7) . . . . ?
C3 C6 C7 C8 175.2(4) . . . . ?
C6 C7 C8 C9 3.0(7) . . . . ?
C6 C7 C8 C16 -169.6(4) . . . . ?
C7 C8 C9 C10 -3.8(7) . . . . ?
C16 C8 C9 C10 168.6(4) . . . . ?
C6 N2 C10 C9 -0.6(7) . . . . ?
C6 N2 C10 C13 173.1(4) . . . . ?
C8 C9 C10 N2 2.7(7) . . . . ?
C8 C9 C10 C13 -170.8(4) . . . . ?
C15 N3 C11 C12 0.7(9) . . . . ?
N3 C11 C12 C13 -0.2(9) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C11 C12 C13 C10 175.2(5) . . . . ?
N2 C10 C13 C14 -26.4(7) . . . . ?
C9 C10 C13 C14 147.4(5) . . . . ?
N2 C10 C13 C12 158.7(4) . . . . ?
C9 C10 C13 C12 -27.4(7) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C10 C13 C14 C15 -175.7(5) . . . . ?
C11 N3 C15 C14 -1.2(10) . . . . ?
C13 C14 C15 N3 1.2(10) . . . . ?
C7 C8 C16 C17 59.2(6) . . . . ?
C9 C8 C16 C17 -113.0(5) . . . . ?
C7 C8 C16 C21 -116.9(5) . . . . ?
C9 C8 C16 C21 70.9(7) . . . . ?
C21 C16 C17 C18 -1.1(8) . . . . ?
C8 C16 C17 C18 -177.5(5) . . . . ?
C16 C17 C18 C19 1.7(9) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C18 C19 C20 C21 -2.3(9) . . . . ?
C19 C20 C21 C16 2.8(8) . . . . ?
C19 C20 C21 C22 -179.7(5) . . . . ?
C17 C16 C21 C20 -1.1(7) . . . . ?
C8 C16 C21 C20 174.9(4) . . . . ?
C17 C16 C21 C22 -178.5(4) . . . . ?
C8 C16 C21 C22 -2.4(7) . . . . ?
Tb1 O2 C22 O1 -11.6(4) . . . . ?
Tb1 O2 C22 C21 167.6(3) . . . . ?
Tb1 O1 C22 O2 11.2(4) . . . . ?
Tb1 O1 C22 C21 -168.0(3) . . . . ?
C20 C21 C22 O2 131.7(5) . . . . ?
C16 C21 C22 O2 -50.9(6) . . . . ?
C20 C21 C22 O1 -49.2(6) . . . . ?
C16 C21 C22 O1 128.2(5) . . . . ?
C27 N4 C23 C24 1.8(10) . . . . ?
N4 C23 C24 C25 1.8(9) . . . . ?
C23 C24 C25 C26 -2.8(8) . . . . ?
C23 C24 C25 C28 175.4(5) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C28 C25 C26 C27 -177.9(6) . . . . ?
C23 N4 C27 C26 -4.5(11) . . . . ?
C25 C26 C27 N4 3.5(11) . . . . ?
C32 N5 C28 C29 0.2(7) . . . . ?
C32 N5 C28 C25 177.9(4) . . . . ?
C26 C25 C28 N5 10.0(7) . . . . ?
C24 C25 C28 N5 -168.1(5) . . . . ?
C26 C25 C28 C29 -172.3(5) . . . . ?
C24 C25 C28 C29 9.6(8) . . . . ?
N5 C28 C29 C30 1.2(8) . . . . ?
C25 C28 C29 C30 -176.3(4) . . . . ?
C28 C29 C30 C31 -2.0(7) . . . . ?
C28 C29 C30 C38 177.3(4) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C38 C30 C31 C32 -177.8(4) . . . . ?
C28 N5 C32 C31 -0.7(7) . . . . ?
C28 N5 C32 C35 179.2(4) . . . . ?
C30 C31 C32 N5 -0.1(7) . . . . ?
C30 C31 C32 C35 180.0(4) . . . . ?
C37 N6 C33 C34 -2.8(9) . . . . ?
N6 C33 C34 C35 1.4(9) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C33 C34 C35 C32 -179.4(5) . . . . ?
N5 C32 C35 C36 -168.8(5) . . . . ?
C31 C32 C35 C36 11.1(8) . . . . ?
N5 C32 C35 C34 11.3(7) . . . . ?
C31 C32 C35 C34 -168.8(5) . . . . ?
C34 C35 C36 C37 -1.2(8) . . . . ?
C32 C35 C36 C37 178.9(5) . . . . ?
C33 N6 C37 C36 2.2(10) . . . . ?
C35 C36 C37 N6 -0.3(10) . . . . ?
C29 C30 C38 C43 -130.6(5) . . . . ?
C31 C30 C38 C43 48.6(6) . . . . ?
C29 C30 C38 C39 46.2(6) . . . . ?
C31 C30 C38 C39 -134.5(5) . . . . ?
C43 C38 C39 C40 -1.1(7) . . . . ?
C30 C38 C39 C40 -178.1(5) . . . . ?
C38 C39 C40 C41 2.9(8) . . . . ?
C39 C40 C41 C42 -3.0(8) . . . . ?
C40 C41 C42 C43 1.5(8) . . . . ?
C41 C42 C43 C38 0.2(7) . . . . ?
C41 C42 C43 C44 -176.1(4) . . . . ?
C39 C38 C43 C42 -0.4(6) . . . . ?
C30 C38 C43 C42 176.6(4) . . . . ?
C39 C38 C43 C44 175.8(4) . . . . ?
C30 C38 C43 C44 -7.3(6) . . . . ?
Tb1 O4 C44 O3 13.0(5) 2_755 . . . ?
Tb1 O4 C44 C43 -164.9(3) 2_755 . . . ?
Tb1 O3 C44 O4 -155.7(5) . . . . ?
Tb1 O3 C44 O4 -11.0(4) 2_755 . . . ?
Tb1 O3 C44 C43 22.2(10) . . . . ?
Tb1 O3 C44 C43 166.9(4) 2_755 . . . ?
Tb1 O3 C44 Tb1 -144.6(7) . . . 2_755 ?
C42 C43 C44 O4 73.4(5) . . . . ?
C38 C43 C44 O4 -102.8(5) . . . . ?
C42 C43 C44 O3 -104.5(5) . . . . ?
C38 C43 C44 O3 79.2(6) . . . . ?
C42 C43 C44 Tb1 23.1(13) . . . 2_755 ?
C38 C43 C44 Tb1 -153.1(9) . . . 2_755 ?
C49 N7 C45 C46 1.8(9) . . . . ?
N7 C45 C46 C47 -0.3(9) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C45 C46 C47 C50 176.1(5) . . . . ?
C46 C47 C48 C49 0.9(8) . . . . ?
C50 C47 C48 C49 -176.2(5) . . . . ?
C45 N7 C49 C48 -2.0(10) . . . . ?
C47 C48 C49 N7 0.7(10) . . . . ?
C54 N8 C50 C51 -0.4(7) . . . . ?
C54 N8 C50 C47 176.6(4) . . . . ?
C48 C47 C50 N8 -25.4(7) . . . . ?
C46 C47 C50 N8 157.6(5) . . . . ?
C48 C47 C50 C51 151.5(5) . . . . ?
C46 C47 C50 C51 -25.5(7) . . . . ?
N8 C50 C51 C52 1.7(7) . . . . ?
C47 C50 C51 C52 -175.0(4) . . . . ?
C50 C51 C52 C53 -1.8(6) . . . . ?
C50 C51 C52 C60 172.5(4) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C60 C52 C53 C54 -173.8(4) . . . . ?
C50 N8 C54 C53 -0.9(7) . . . . ?
C50 N8 C54 C57 179.4(4) . . . . ?
C52 C53 C54 N8 0.7(7) . . . . ?
C52 C53 C54 C57 -179.6(4) . . . . ?
C59 N9 C55 C56 -0.1(9) . . . . ?
N9 C55 C56 C57 2.0(9) . . . . ?
C55 C56 C57 C58 -2.8(8) . . . . ?
C55 C56 C57 C54 176.9(5) . . . . ?
N8 C54 C57 C56 172.7(5) . . . . ?
C53 C54 C57 C56 -7.1(7) . . . . ?
N8 C54 C57 C58 -7.6(7) . . . . ?
C53 C54 C57 C58 172.7(5) . . . . ?
C56 C57 C58 C59 1.9(8) . . . . ?
C54 C57 C58 C59 -177.8(5) . . . . ?
C55 N9 C59 C58 -0.8(9) . . . . ?
C57 C58 C59 N9 -0.1(10) . . . . ?
C53 C52 C60 C65 -127.2(5) . . . . ?
C51 C52 C60 C65 58.6(6) . . . . ?
C53 C52 C60 C61 56.8(6) . . . . ?
C51 C52 C60 C61 -117.4(5) . . . . ?
C65 C60 C61 C62 0.8(8) . . . . ?
C52 C60 C61 C62 177.1(5) . . . . ?
C60 C61 C62 C63 -0.7(9) . . . . ?
C61 C62 C63 C64 -0.6(10) . . . . ?
C62 C63 C64 C65 1.8(9) . . . . ?
C61 C60 C65 C64 0.3(7) . . . . ?
C52 C60 C65 C64 -175.6(4) . . . . ?
C61 C60 C65 C66 -173.8(4) . . . . ?
C52 C60 C65 C66 10.2(7) . . . . ?
C63 C64 C65 C60 -1.6(8) . . . . ?
C63 C64 C65 C66 172.9(5) . . . . ?
Tb1 O5 C66 O6 5.8(4) . . . . ?
Tb1 O5 C66 C65 -175.6(4) . . . . ?
Tb1 O6 C66 O5 -5.9(5) . . . . ?
Tb1 O6 C66 C65 175.5(4) . . . . ?
C60 C65 C66 O5 21.7(7) . . . . ?
C64 C65 C66 O5 -152.6(5) . . . . ?
C60 C65 C66 O6 -159.8(4) . . . . ?
C64 C65 C66 O6 25.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1246_0m
_database_code_depnum_ccdc_archive 'CCDC 1445070'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H84 Dy2 N18 O17'
_chemical_formula_weight         2519.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6739(8)
_cell_length_b                   14.3581(8)
_cell_length_c                   16.2252(9)
_cell_angle_alpha                79.0640(10)
_cell_angle_beta                 77.5790(10)
_cell_angle_gamma                65.7110(10)
_cell_volume                     2817.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4565
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      22.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1270
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14338
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9869
_reflns_number_gt                8309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0557P)²+3.2548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9869
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.471206(18) -0.008755(16) 0.136209(13) 0.03113(9) Uani 1 1 d . . .
N1 N 0.4552(4) 0.0167(3) 0.7318(3) 0.0388(10) Uani 1 1 d . . .
N2 N 0.2439(3) 0.0939(3) 0.4912(2) 0.0369(10) Uani 1 1 d . . .
N3 N -0.0916(5) 0.3531(5) 0.3733(4) 0.0736(16) Uani 1 1 d . . .
N4 N 0.2444(5) 0.3708(4) 0.6556(3) 0.0640(14) Uani 1 1 d . . .
N5 N 0.4163(4) 0.3487(3) 0.3506(3) 0.0402(10) Uani 1 1 d . . .
N6 N 0.7602(4) 0.3499(5) 0.1604(4) 0.0711(16) Uani 1 1 d . . .
N7 N 0.9982(5) -0.2734(5) 0.1839(4) 0.0718(16) Uani 1 1 d . . .
N8 N 0.9513(4) -0.0498(3) -0.0926(3) 0.0431(10) Uani 1 1 d . . .
N9 N 1.1211(6) -0.0637(5) -0.3986(4) 0.0807(18) Uani 1 1 d . . .
O1 O 0.5016(3) -0.1838(3) 0.2043(2) 0.0425(8) Uani 1 1 d . . .
O2 O 0.3389(3) -0.0638(3) 0.2261(2) 0.0441(9) Uani 1 1 d . . .
O3 O 0.3419(3) 0.1405(3) 0.2069(2) 0.0407(8) Uani 1 1 d . . .
O4 O 0.3209(3) 0.1309(3) 0.0792(2) 0.0416(8) Uani 1 1 d . . .
O5 O 0.5513(3) 0.0710(2) -0.0237(2) 0.0360(8) Uani 1 1 d . . .
O6 O 0.5391(3) 0.1260(3) 0.0962(2) 0.0407(8) Uani 1 1 d . . .
C1 C 0.4895(7) -0.0651(5) 0.6928(5) 0.096(3) Uani 1 1 d . . .
H1 H 0.5444 -0.1236 0.7135 0.115 Uiso 1 1 calc R . .
C2 C 0.4507(7) -0.0716(5) 0.6234(5) 0.100(3) Uani 1 1 d . . .
H2 H 0.4783 -0.1335 0.6001 0.120 Uiso 1 1 calc R . .
C3 C 0.3719(4) 0.0120(4) 0.5886(3) 0.0372(11) Uani 1 1 d . . .
C4 C 0.3384(5) 0.0998(4) 0.6270(4) 0.0585(17) Uani 1 1 d . . .
H4 H 0.2865 0.1606 0.6058 0.070 Uiso 1 1 calc R . .
C5 C 0.3817(5) 0.0976(5) 0.6968(4) 0.0589(17) Uani 1 1 d . . .
H5 H 0.3568 0.1586 0.7211 0.071 Uiso 1 1 calc R . .
C6 C 0.3231(4) 0.0083(4) 0.5168(3) 0.0340(11) Uani 1 1 d . . .
C7 C 0.3557(4) -0.0841(4) 0.4827(3) 0.0391(12) Uani 1 1 d . . .
H7 H 0.4123 -0.1422 0.5018 0.047 Uiso 1 1 calc R . .
C8 C 0.3036(4) -0.0887(4) 0.4205(3) 0.0333(11) Uani 1 1 d . . .
C9 C 0.2239(4) 0.0015(4) 0.3916(3) 0.0377(11) Uani 1 1 d . . .
H9 H 0.1903 0.0025 0.3472 0.045 Uiso 1 1 calc R . .
C10 C 0.1942(4) 0.0906(4) 0.4287(3) 0.0339(11) Uani 1 1 d . . .
C11 C -0.0311(6) 0.2885(5) 0.3159(5) 0.0672(18) Uani 1 1 d . . .
H11 H -0.0532 0.3008 0.2632 0.081 Uiso 1 1 calc R . .
C12 C 0.0630(5) 0.2040(4) 0.3304(3) 0.0466(13) Uani 1 1 d . . .
H12 H 0.1017 0.1612 0.2882 0.056 Uiso 1 1 calc R . .
C13 C 0.0995(4) 0.1833(4) 0.4077(3) 0.0386(12) Uani 1 1 d . . .
C14 C 0.0373(5) 0.2514(4) 0.4671(4) 0.0538(15) Uani 1 1 d . . .
H14 H 0.0583 0.2414 0.5200 0.065 Uiso 1 1 calc R . .
C15 C -0.0547(6) 0.3330(5) 0.4481(5) 0.071(2) Uani 1 1 d . . .
H15 H -0.0943 0.3773 0.4892 0.085 Uiso 1 1 calc R . .
C16 C 0.3261(4) -0.1914(4) 0.3958(3) 0.0328(10) Uani 1 1 d . . .
C17 C 0.3008(5) -0.2615(4) 0.4598(3) 0.0499(14) Uani 1 1 d . . .
H17 H 0.2684 -0.2417 0.5136 0.060 Uiso 1 1 calc R . .
C18 C 0.3231(5) -0.3590(4) 0.4442(4) 0.0573(16) Uani 1 1 d . . .
H18 H 0.3056 -0.4048 0.4875 0.069 Uiso 1 1 calc R . .
C19 C 0.3712(5) -0.3901(4) 0.3649(4) 0.0567(16) Uani 1 1 d . . .
H19 H 0.3843 -0.4560 0.3542 0.068 Uiso 1 1 calc R . .
C20 C 0.3996(5) -0.3231(4) 0.3017(3) 0.0449(13) Uani 1 1 d . . .
H20 H 0.4354 -0.3453 0.2491 0.054 Uiso 1 1 calc R . .
C21 C 0.3754(4) -0.2226(4) 0.3154(3) 0.0339(11) Uani 1 1 d . . .
C22 C 0.4063(4) -0.1522(4) 0.2443(3) 0.0336(11) Uani 1 1 d . . .
C23 C 0.1673(6) 0.3844(5) 0.6110(4) 0.0616(17) Uani 1 1 d . . .
H23 H 0.0975 0.3958 0.6398 0.074 Uiso 1 1 calc R . .
C24 C 0.1857(5) 0.3824(4) 0.5240(4) 0.0539(15) Uani 1 1 d . . .
H24 H 0.1286 0.3935 0.4960 0.065 Uiso 1 1 calc R . .
C25 C 0.2877(5) 0.3641(4) 0.4787(3) 0.0419(12) Uani 1 1 d . . .
C26 C 0.3680(6) 0.3520(5) 0.5246(4) 0.0590(16) Uani 1 1 d . . .
H26 H 0.4383 0.3411 0.4972 0.071 Uiso 1 1 calc R . .
C27 C 0.3422(6) 0.3565(5) 0.6111(4) 0.0662(18) Uani 1 1 d . . .
H27 H 0.3969 0.3491 0.6403 0.079 Uiso 1 1 calc R . .
C28 C 0.3151(5) 0.3557(4) 0.3851(3) 0.0418(12) Uani 1 1 d . . .
C29 C 0.2432(4) 0.3545(4) 0.3376(3) 0.0370(11) Uani 1 1 d . . .
H29 H 0.1737 0.3600 0.3635 0.044 Uiso 1 1 calc R . .
C30 C 0.2744(4) 0.3450(3) 0.2510(3) 0.0363(11) Uani 1 1 d . . .
C31 C 0.3794(4) 0.3363(4) 0.2164(3) 0.0368(11) Uani 1 1 d . . .
H31 H 0.4042 0.3279 0.1591 0.044 Uiso 1 1 calc R . .
C32 C 0.4471(4) 0.3402(4) 0.2668(3) 0.0367(11) Uani 1 1 d . . .
C33 C 0.7145(5) 0.3042(5) 0.1254(4) 0.0593(16) Uani 1 1 d . . .
H33 H 0.7516 0.2755 0.0753 0.071 Uiso 1 1 calc R . .
C34 C 0.6161(4) 0.2965(4) 0.1582(4) 0.0473(13) Uani 1 1 d . . .
H34 H 0.5896 0.2626 0.1307 0.057 Uiso 1 1 calc R . .
C35 C 0.5566(4) 0.3391(4) 0.2321(3) 0.0412(12) Uani 1 1 d . . .
C36 C 0.6050(5) 0.3851(5) 0.2705(4) 0.0560(16) Uani 1 1 d . . .
H36 H 0.5703 0.4137 0.3210 0.067 Uiso 1 1 calc R . .
C37 C 0.7045(5) 0.3878(6) 0.2332(5) 0.072(2) Uani 1 1 d . . .
H37 H 0.7350 0.4182 0.2605 0.086 Uiso 1 1 calc R . .
C38 C 0.1939(4) 0.3559(4) 0.1964(3) 0.0386(12) Uani 1 1 d . . .
C39 C 0.1004(5) 0.4473(4) 0.1973(4) 0.0500(14) Uani 1 1 d . . .
H39 H 0.0912 0.4958 0.2320 0.060 Uiso 1 1 calc R . .
C40 C 0.0221(5) 0.4667(5) 0.1481(4) 0.0612(17) Uani 1 1 d . . .
H40 H -0.0396 0.5273 0.1508 0.073 Uiso 1 1 calc R . .
C41 C 0.0348(5) 0.3976(5) 0.0954(4) 0.0617(17) Uani 1 1 d . . .
H41 H -0.0173 0.4113 0.0613 0.074 Uiso 1 1 calc R . .
C42 C 0.1261(5) 0.3069(4) 0.0933(4) 0.0507(14) Uani 1 1 d . . .
H42 H 0.1346 0.2598 0.0574 0.061 Uiso 1 1 calc R . .
C43 C 0.2054(4) 0.2842(4) 0.1434(3) 0.0365(11) Uani 1 1 d . . .
C44 C 0.2950(4) 0.1802(4) 0.1438(3) 0.0352(11) Uani 1 1 d . . .
C45 C 0.9207(6) -0.1827(6) 0.2001(4) 0.0670(18) Uani 1 1 d . . .
H45 H 0.8904 -0.1727 0.2564 0.080 Uiso 1 1 calc R . .
C46 C 0.8822(5) -0.1018(5) 0.1378(4) 0.0565(15) Uani 1 1 d . . .
H46 H 0.8283 -0.0395 0.1529 0.068 Uiso 1 1 calc R . .
C47 C 0.9240(4) -0.1141(4) 0.0536(3) 0.0451(13) Uani 1 1 d . . .
C48 C 1.0047(5) -0.2101(4) 0.0362(4) 0.0523(14) Uani 1 1 d . . .
H48 H 1.0359 -0.2229 -0.0195 0.063 Uiso 1 1 calc R . .
C49 C 1.0369(5) -0.2847(5) 0.1022(5) 0.0641(18) Uani 1 1 d . . .
H49 H 1.0898 -0.3482 0.0891 0.077 Uiso 1 1 calc R . .
C50 C 0.8896(4) -0.0303(4) -0.0175(3) 0.0392(12) Uani 1 1 d . . .
C51 C 0.7981(4) 0.0588(4) -0.0053(3) 0.0378(11) Uani 1 1 d . . .
H51 H 0.7565 0.0688 0.0482 0.045 Uiso 1 1 calc R . .
C52 C 0.7691(4) 0.1338(4) -0.0746(3) 0.0361(11) Uani 1 1 d . . .
C53 C 0.8347(4) 0.1141(4) -0.1514(3) 0.0411(12) Uani 1 1 d . . .
H53 H 0.8191 0.1629 -0.1985 0.049 Uiso 1 1 calc R . .
C54 C 0.9243(4) 0.0222(4) -0.1596(3) 0.0412(12) Uani 1 1 d . . .
C55 C 1.1491(6) -0.1151(6) -0.3254(5) 0.081(2) Uani 1 1 d . . .
H55 H 1.2140 -0.1724 -0.3267 0.097 Uiso 1 1 calc R . .
C56 C 1.0890(6) -0.0902(6) -0.2463(4) 0.0710(19) Uani 1 1 d . . .
H56 H 1.1123 -0.1308 -0.1968 0.085 Uiso 1 1 calc R . .
C57 C 0.9932(5) -0.0030(5) -0.2429(4) 0.0485(14) Uani 1 1 d . . .
C58 C 0.9651(5) 0.0531(5) -0.3185(3) 0.0520(14) Uani 1 1 d . . .
H58 H 0.9025 0.1128 -0.3193 0.062 Uiso 1 1 calc R . .
C59 C 1.0312(6) 0.0198(6) -0.3943(4) 0.0670(19) Uani 1 1 d . . .
H59 H 1.0105 0.0590 -0.4449 0.080 Uiso 1 1 calc R . .
C60 C 0.6702(4) 0.2306(4) -0.0682(3) 0.0358(11) Uani 1 1 d . . .
C61 C 0.6773(5) 0.3239(4) -0.1049(4) 0.0460(13) Uani 1 1 d . . .
H61 H 0.7443 0.3250 -0.1317 0.055 Uiso 1 1 calc R . .
C62 C 0.5880(5) 0.4139(4) -0.1024(4) 0.0531(15) Uani 1 1 d . . .
H62 H 0.5954 0.4755 -0.1258 0.064 Uiso 1 1 calc R . .
C63 C 0.4879(5) 0.4146(4) -0.0660(4) 0.0512(15) Uani 1 1 d . . .
H63 H 0.4269 0.4759 -0.0661 0.061 Uiso 1 1 calc R . .
C64 C 0.4782(5) 0.3225(4) -0.0287(3) 0.0426(12) Uani 1 1 d . . .
H64 H 0.4105 0.3223 -0.0032 0.051 Uiso 1 1 calc R . .
C65 C 0.5689(4) 0.2311(3) -0.0294(3) 0.0317(10) Uani 1 1 d . . .
C66 C 0.5537(4) 0.1362(4) 0.0172(3) 0.0305(10) Uani 1 1 d . . .
O7 O 0.6576(3) -0.1134(3) 0.0902(2) 0.0405(8) Uani 1 1 d . . .
O8 O 0.7295(4) 0.6840(4) 0.1673(3) 0.0834(16) Uani 1 1 d . . .
O9 O 0.1003(9) 0.6313(8) 0.3343(6) 0.090(3) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.306(3) 2_655 ?
Dy1 O2 2.372(3) . ?
Dy1 O6 2.402(3) . ?
Dy1 O7 2.401(3) . ?
Dy1 O4 2.413(3) . ?
Dy1 O3 2.445(3) . ?
Dy1 O1 2.448(3) . ?
Dy1 N1 2.520(4) 2_656 ?
Dy1 O5 2.815(3) . ?
N1 C5 1.310(7) . ?
N1 C1 1.305(7) . ?
N1 Dy1 2.520(4) 2_656 ?
N2 C6 1.326(6) . ?
N2 C10 1.354(6) . ?
N3 C11 1.333(9) . ?
N3 C15 1.350(9) . ?
N4 C27 1.329(8) . ?
N4 C23 1.335(8) . ?
N5 C32 1.347(6) . ?
N5 C28 1.346(7) . ?
N6 C33 1.333(8) . ?
N6 C37 1.337(9) . ?
N7 C45 1.328(9) . ?
N7 C49 1.331(9) . ?
N8 C50 1.330(7) . ?
N8 C54 1.349(7) . ?
N9 C55 1.316(10) . ?
N9 C59 1.317(9) . ?
O1 C22 1.260(6) . ?
O2 C22 1.250(6) . ?
O3 C44 1.242(6) . ?
O4 C44 1.281(6) . ?
O5 C66 1.259(5) . ?
O5 Dy1 2.306(3) 2_655 ?
O6 C66 1.245(5) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(7) . ?
C3 C6 1.481(6) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.396(7) . ?
C7 C8 1.381(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(7) . ?
C8 C16 1.492(6) . ?
C9 C10 1.387(7) . ?
C9 H9 0.9300 . ?
C10 C13 1.471(7) . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(7) . ?
C14 C15 1.367(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.395(7) . ?
C16 C21 1.397(6) . ?
C17 C18 1.366(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.493(7) . ?
C23 C24 1.382(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(8) . ?
C25 C28 1.500(7) . ?
C26 C27 1.379(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.380(7) . ?
C29 C30 1.393(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(7) . ?
C30 C38 1.499(7) . ?
C31 C32 1.384(7) . ?
C31 H31 0.9300 . ?
C32 C35 1.476(7) . ?
C33 C34 1.377(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(7) . ?
C36 C37 1.377(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.403(7) . ?
C38 C39 1.405(7) . ?
C39 C40 1.378(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.491(7) . ?
C45 C46 1.389(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.377(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.400(8) . ?
C47 C50 1.497(7) . ?
C48 C49 1.368(8) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.383(7) . ?
C51 C52 1.401(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.372(7) . ?
C52 C60 1.490(7) . ?
C53 C54 1.387(7) . ?
C53 H53 0.9300 . ?
C54 C57 1.484(7) . ?
C55 C56 1.389(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.390(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.368(8) . ?
C58 C59 1.396(8) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.392(7) . ?
C60 C65 1.391(7) . ?
C61 C62 1.365(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.366(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.498(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O2 89.91(12) 2_655 . ?
O5 Dy1 O6 114.54(11) 2_655 . ?
O2 Dy1 O6 145.93(12) . . ?
O5 Dy1 O7 80.97(12) 2_655 . ?
O2 Dy1 O7 127.10(12) . . ?
O6 Dy1 O7 81.98(12) . . ?
O5 Dy1 O4 75.83(11) 2_655 . ?
O2 Dy1 O4 86.29(12) . . ?
O6 Dy1 O4 77.88(12) . . ?
O7 Dy1 O4 139.18(11) . . ?
O5 Dy1 O3 127.15(11) 2_655 . ?
O2 Dy1 O3 74.21(12) . . ?
O6 Dy1 O3 72.10(12) . . ?
O7 Dy1 O3 147.67(12) . . ?
O4 Dy1 O3 53.54(11) . . ?
O5 Dy1 O1 82.73(11) 2_655 . ?
O2 Dy1 O1 53.95(12) . . ?
O6 Dy1 O1 147.22(13) . . ?
O7 Dy1 O1 73.19(12) . . ?
O4 Dy1 O1 134.73(12) . . ?
O3 Dy1 O1 120.93(12) . . ?
O5 Dy1 N1 156.65(12) 2_655 2_656 ?
O2 Dy1 N1 87.31(13) . 2_656 ?
O6 Dy1 N1 78.87(12) . 2_656 ?
O7 Dy1 N1 82.28(12) . 2_656 ?
O4 Dy1 N1 127.03(12) . 2_656 ?
O3 Dy1 N1 74.16(12) . 2_656 ?
O1 Dy1 N1 76.91(13) . 2_656 ?
O5 Dy1 O5 66.28(12) 2_655 . ?
O2 Dy1 O5 150.63(11) . . ?
O6 Dy1 O5 48.71(10) . . ?
O7 Dy1 O5 68.20(11) . . ?
O4 Dy1 O5 71.82(11) . . ?
O3 Dy1 O5 105.79(10) . . ?
O1 Dy1 O5 133.22(10) . . ?
N1 Dy1 O5 121.41(12) 2_656 . ?
C5 N1 C1 114.2(5) . . ?
C5 N1 Dy1 125.8(3) . 2_656 ?
C1 N1 Dy1 120.0(4) . 2_656 ?
C6 N2 C10 117.9(4) . . ?
C11 N3 C15 115.8(6) . . ?
C27 N4 C23 115.8(5) . . ?
C32 N5 C28 118.1(4) . . ?
C33 N6 C37 115.2(5) . . ?
C45 N7 C49 115.8(6) . . ?
C50 N8 C54 118.0(5) . . ?
C55 N9 C59 115.9(6) . . ?
C22 O1 Dy1 89.9(3) . . ?
C22 O2 Dy1 93.7(3) . . ?
C44 O3 Dy1 92.7(3) . . ?
C44 O4 Dy1 93.1(3) . . ?
C66 O5 Dy1 157.4(3) . 2_655 ?
C66 O5 Dy1 84.3(3) . . ?
Dy1 O5 Dy1 113.72(12) 2_655 . ?
C66 O6 Dy1 104.4(3) . . ?
N1 C1 C2 125.1(6) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 114.9(5) . . ?
C2 C3 C6 122.9(5) . . ?
C4 C3 C6 122.2(5) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 125.3(5) . . ?
N1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
N2 C6 C7 122.8(4) . . ?
N2 C6 C3 116.9(4) . . ?
C7 C6 C3 120.1(4) . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 117.4(4) . . ?
C9 C8 C16 123.5(4) . . ?
C7 C8 C16 118.7(4) . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.0(4) . . ?
N2 C10 C13 116.7(4) . . ?
C9 C10 C13 121.0(4) . . ?
N3 C11 C12 123.7(6) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 116.2(5) . . ?
C12 C13 C10 122.3(5) . . ?
C14 C13 C10 121.3(5) . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 N3 123.9(6) . . ?
C14 C15 H15 118.1 . . ?
N3 C15 H15 118.1 . . ?
C17 C16 C21 119.0(4) . . ?
C17 C16 C8 116.5(4) . . ?
C21 C16 C8 124.4(4) . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.2(4) . . ?
C20 C21 C22 118.9(4) . . ?
C16 C21 C22 121.9(4) . . ?
O2 C22 O1 121.2(4) . . ?
O2 C22 C21 120.3(4) . . ?
O1 C22 C21 118.5(4) . . ?
N4 C23 C24 123.4(6) . . ?
N4 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 116.4(5) . . ?
C24 C25 C28 123.6(5) . . ?
C26 C25 C28 120.1(5) . . ?
C27 C26 C25 119.3(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N4 C27 C26 124.5(6) . . ?
N4 C27 H27 117.7 . . ?
C26 C27 H27 117.7 . . ?
N5 C28 C29 122.2(5) . . ?
N5 C28 C25 114.7(5) . . ?
C29 C28 C25 123.1(5) . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 117.1(5) . . ?
C31 C30 C38 121.6(4) . . ?
C29 C30 C38 121.0(5) . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N5 C32 C31 122.2(5) . . ?
N5 C32 C35 115.3(4) . . ?
C31 C32 C35 122.5(5) . . ?
N6 C33 C34 124.5(6) . . ?
N6 C33 H33 117.7 . . ?
C34 C33 H33 117.7 . . ?
C33 C34 C35 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 115.7(5) . . ?
C34 C35 C32 122.7(5) . . ?
C36 C35 C32 121.6(5) . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N6 C37 C36 124.6(6) . . ?
N6 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
C43 C38 C39 117.8(5) . . ?
C43 C38 C30 125.6(5) . . ?
C39 C38 C30 116.6(4) . . ?
C40 C39 C38 121.7(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.2(6) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 121.8(5) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 119.2(5) . . ?
C42 C43 C44 118.1(5) . . ?
C38 C43 C44 122.5(5) . . ?
O3 C44 O4 120.3(5) . . ?
O3 C44 C43 120.6(4) . . ?
O4 C44 C43 119.1(4) . . ?
N7 C45 C46 123.8(7) . . ?
N7 C45 H45 118.1 . . ?
C46 C45 H45 118.1 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 116.7(5) . . ?
C46 C47 C50 123.4(5) . . ?
C48 C47 C50 119.9(5) . . ?
C49 C48 C47 119.0(6) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
N7 C49 C48 124.9(7) . . ?
N7 C49 H49 117.5 . . ?
C48 C49 H49 117.5 . . ?
N8 C50 C51 123.3(5) . . ?
N8 C50 C47 115.0(5) . . ?
C51 C50 C47 121.7(5) . . ?
C50 C51 C52 119.0(5) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 117.2(5) . . ?
C53 C52 C60 119.9(4) . . ?
C51 C52 C60 122.9(4) . . ?
C52 C53 C54 120.8(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
N8 C54 C53 121.6(5) . . ?
N8 C54 C57 116.7(5) . . ?
C53 C54 C57 121.7(5) . . ?
N9 C55 C56 125.0(7) . . ?
N9 C55 H55 117.5 . . ?
C56 C55 H55 117.5 . . ?
C57 C56 C55 118.3(7) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C58 C57 C56 117.2(6) . . ?
C58 C57 C54 123.3(5) . . ?
C56 C57 C54 119.5(6) . . ?
C57 C58 C59 119.4(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
N9 C59 C58 124.1(7) . . ?
N9 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
C61 C60 C65 118.1(5) . . ?
C61 C60 C52 119.6(5) . . ?
C65 C60 C52 122.2(4) . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 120.7(5) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C64 119.2(5) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C60 120.1(4) . . ?
C64 C65 C66 117.4(4) . . ?
C60 C65 C66 122.3(4) . . ?
O6 C66 O5 121.4(4) . . ?
O6 C66 C65 118.6(4) . . ?
O5 C66 C65 119.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Dy1 O1 C22 -101.3(3) 2_655 . . . ?
O2 Dy1 O1 C22 -6.1(3) . . . . ?
O6 Dy1 O1 C22 133.6(3) . . . . ?
O7 Dy1 O1 C22 176.0(3) . . . . ?
O4 Dy1 O1 C22 -39.6(3) . . . . ?
O3 Dy1 O1 C22 28.0(3) . . . . ?
N1 Dy1 O1 C22 90.2(3) 2_656 . . . ?
O5 Dy1 O1 C22 -148.8(2) . . . . ?
O5 Dy1 O2 C22 87.2(3) 2_655 . . . ?
O6 Dy1 O2 C22 -135.1(3) . . . . ?
O7 Dy1 O2 C22 8.6(3) . . . . ?
O4 Dy1 O2 C22 163.0(3) . . . . ?
O3 Dy1 O2 C22 -143.9(3) . . . . ?
O1 Dy1 O2 C22 6.2(3) . . . . ?
N1 Dy1 O2 C22 -69.6(3) 2_656 . . . ?
O5 Dy1 O2 C22 121.9(3) . . . . ?
O5 Dy1 O3 C44 -23.2(3) 2_655 . . . ?
O2 Dy1 O3 C44 -100.7(3) . . . . ?
O6 Dy1 O3 C44 84.5(3) . . . . ?
O7 Dy1 O3 C44 122.8(3) . . . . ?
O4 Dy1 O3 C44 -3.5(3) . . . . ?
O1 Dy1 O3 C44 -128.8(3) . . . . ?
N1 Dy1 O3 C44 167.6(3) 2_656 . . . ?
O5 Dy1 O3 C44 48.8(3) . . . . ?
O5 Dy1 O4 C44 167.3(3) 2_655 . . . ?
O2 Dy1 O4 C44 76.5(3) . . . . ?
O6 Dy1 O4 C44 -73.2(3) . . . . ?
O7 Dy1 O4 C44 -135.4(3) . . . . ?
O3 Dy1 O4 C44 3.4(3) . . . . ?
O1 Dy1 O4 C44 103.0(3) . . . . ?
N1 Dy1 O4 C44 -7.3(3) 2_656 . . . ?
O5 Dy1 O4 C44 -123.4(3) . . . . ?
O5 Dy1 O5 C66 165.8(3) 2_655 . . . ?
O2 Dy1 O5 C66 127.4(3) . . . . ?
O6 Dy1 O5 C66 -6.0(3) . . . . ?
O7 Dy1 O5 C66 -104.7(3) . . . . ?
O4 Dy1 O5 C66 83.7(3) . . . . ?
O3 Dy1 O5 C66 41.7(3) . . . . ?
O1 Dy1 O5 C66 -141.3(3) . . . . ?
N1 Dy1 O5 C66 -39.2(3) 2_656 . . . ?
O5 Dy1 O5 Dy1 0.0 2_655 . . 2_655 ?
O2 Dy1 O5 Dy1 -38.4(3) . . . 2_655 ?
O6 Dy1 O5 Dy1 -171.8(2) . . . 2_655 ?
O7 Dy1 O5 Dy1 89.49(15) . . . 2_655 ?
O4 Dy1 O5 Dy1 -82.12(15) . . . 2_655 ?
O3 Dy1 O5 Dy1 -124.14(14) . . . 2_655 ?
O1 Dy1 O5 Dy1 52.9(2) . . . 2_655 ?
N1 Dy1 O5 Dy1 155.05(14) 2_656 . . 2_655 ?
O5 Dy1 O6 C66 -2.0(3) 2_655 . . . ?
O2 Dy1 O6 C66 -134.3(3) . . . . ?
O7 Dy1 O6 C66 74.2(3) . . . . ?
O4 Dy1 O6 C66 -70.1(3) . . . . ?
O3 Dy1 O6 C66 -125.4(3) . . . . ?
O1 Dy1 O6 C66 114.9(3) . . . . ?
N1 Dy1 O6 C66 157.8(3) 2_656 . . . ?
O5 Dy1 O6 C66 6.2(3) . . . . ?
C5 N1 C1 C2 -3.2(13) . . . . ?
Dy1 N1 C1 C2 175.9(8) 2_656 . . . ?
N1 C1 C2 C3 1.5(16) . . . . ?
C1 C2 C3 C4 1.2(13) . . . . ?
C1 C2 C3 C6 -176.8(8) . . . . ?
C2 C3 C4 C5 -2.0(10) . . . . ?
C6 C3 C4 C5 176.1(6) . . . . ?
C1 N1 C5 C4 2.3(10) . . . . ?
Dy1 N1 C5 C4 -176.7(5) 2_656 . . . ?
C3 C4 C5 N1 0.2(11) . . . . ?
C10 N2 C6 C7 -0.7(7) . . . . ?
C10 N2 C6 C3 -176.4(4) . . . . ?
C2 C3 C6 N2 177.2(7) . . . . ?
C4 C3 C6 N2 -0.7(8) . . . . ?
C2 C3 C6 C7 1.3(9) . . . . ?
C4 C3 C6 C7 -176.6(6) . . . . ?
N2 C6 C7 C8 -0.9(8) . . . . ?
C3 C6 C7 C8 174.7(5) . . . . ?
C6 C7 C8 C9 3.3(7) . . . . ?
C6 C7 C8 C16 -169.5(4) . . . . ?
C7 C8 C9 C10 -4.2(7) . . . . ?
C16 C8 C9 C10 168.2(5) . . . . ?
C6 N2 C10 C9 -0.3(7) . . . . ?
C6 N2 C10 C13 173.9(4) . . . . ?
C8 C9 C10 N2 2.8(8) . . . . ?
C8 C9 C10 C13 -171.2(5) . . . . ?
C15 N3 C11 C12 1.3(10) . . . . ?
N3 C11 C12 C13 -0.6(10) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C11 C12 C13 C10 175.4(5) . . . . ?
N2 C10 C13 C12 158.7(5) . . . . ?
C9 C10 C13 C12 -27.0(7) . . . . ?
N2 C10 C13 C14 -25.8(7) . . . . ?
C9 C10 C13 C14 148.4(5) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C10 C13 C14 C15 -175.3(6) . . . . ?
C13 C14 C15 N3 0.3(11) . . . . ?
C11 N3 C15 C14 -1.2(11) . . . . ?
C9 C8 C16 C17 -111.9(6) . . . . ?
C7 C8 C16 C17 60.4(7) . . . . ?
C9 C8 C16 C21 71.7(7) . . . . ?
C7 C8 C16 C21 -116.0(6) . . . . ?
C21 C16 C17 C18 -0.4(8) . . . . ?
C8 C16 C17 C18 -177.1(5) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C17 C18 C19 C20 1.8(10) . . . . ?
C18 C19 C20 C21 -3.3(10) . . . . ?
C19 C20 C21 C16 2.9(8) . . . . ?
C19 C20 C21 C22 -179.0(5) . . . . ?
C17 C16 C21 C20 -1.0(7) . . . . ?
C8 C16 C21 C20 175.3(5) . . . . ?
C17 C16 C21 C22 -179.1(5) . . . . ?
C8 C16 C21 C22 -2.8(8) . . . . ?
Dy1 O2 C22 O1 -11.4(5) . . . . ?
Dy1 O2 C22 C21 167.8(4) . . . . ?
Dy1 O1 C22 O2 11.0(5) . . . . ?
Dy1 O1 C22 C21 -168.2(4) . . . . ?
C20 C21 C22 O2 131.8(5) . . . . ?
C16 C21 C22 O2 -50.2(7) . . . . ?
C20 C21 C22 O1 -49.0(7) . . . . ?
C16 C21 C22 O1 129.0(5) . . . . ?
C27 N4 C23 C24 1.2(10) . . . . ?
N4 C23 C24 C25 1.1(10) . . . . ?
C23 C24 C25 C26 -2.4(8) . . . . ?
C23 C24 C25 C28 177.0(5) . . . . ?
C24 C25 C26 C27 1.5(9) . . . . ?
C28 C25 C26 C27 -177.8(5) . . . . ?
C23 N4 C27 C26 -2.1(10) . . . . ?
C25 C26 C27 N4 0.7(11) . . . . ?
C32 N5 C28 C29 0.0(7) . . . . ?
C32 N5 C28 C25 179.5(4) . . . . ?
C24 C25 C28 N5 173.1(5) . . . . ?
C26 C25 C28 N5 -7.5(7) . . . . ?
C24 C25 C28 C29 -7.3(8) . . . . ?
C26 C25 C28 C29 172.0(5) . . . . ?
N5 C28 C29 C30 0.5(7) . . . . ?
C25 C28 C29 C30 -179.0(4) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C28 C29 C30 C38 -172.8(4) . . . . ?
C29 C30 C31 C32 -1.8(7) . . . . ?
C38 C30 C31 C32 171.4(4) . . . . ?
C28 N5 C32 C31 -1.4(7) . . . . ?
C28 N5 C32 C35 176.5(4) . . . . ?
C30 C31 C32 N5 2.3(7) . . . . ?
C30 C31 C32 C35 -175.4(4) . . . . ?
C37 N6 C33 C34 1.4(10) . . . . ?
N6 C33 C34 C35 0.9(10) . . . . ?
C33 C34 C35 C36 -2.3(8) . . . . ?
C33 C34 C35 C32 175.3(5) . . . . ?
N5 C32 C35 C34 157.0(5) . . . . ?
C31 C32 C35 C34 -25.1(8) . . . . ?
N5 C32 C35 C36 -25.6(7) . . . . ?
C31 C32 C35 C36 152.3(5) . . . . ?
C34 C35 C36 C37 1.5(9) . . . . ?
C32 C35 C36 C37 -176.1(6) . . . . ?
C33 N6 C37 C36 -2.2(11) . . . . ?
C35 C36 C37 N6 0.7(11) . . . . ?
C31 C30 C38 C43 60.6(7) . . . . ?
C29 C30 C38 C43 -126.5(5) . . . . ?
C31 C30 C38 C39 -117.7(5) . . . . ?
C29 C30 C38 C39 55.2(7) . . . . ?
C43 C38 C39 C40 0.0(9) . . . . ?
C30 C38 C39 C40 178.4(5) . . . . ?
C38 C39 C40 C41 -1.3(10) . . . . ?
C39 C40 C41 C42 1.3(11) . . . . ?
C40 C41 C42 C43 0.0(10) . . . . ?
C41 C42 C43 C38 -1.2(9) . . . . ?
C41 C42 C43 C44 173.7(6) . . . . ?
C39 C38 C43 C42 1.2(8) . . . . ?
C30 C38 C43 C42 -177.0(5) . . . . ?
C39 C38 C43 C44 -173.5(5) . . . . ?
C30 C38 C43 C44 8.2(8) . . . . ?
Dy1 O3 C44 O4 6.1(5) . . . . ?
Dy1 O3 C44 C43 -175.9(4) . . . . ?
Dy1 O4 C44 O3 -6.2(5) . . . . ?
Dy1 O4 C44 C43 175.8(4) . . . . ?
C42 C43 C44 O3 -152.2(5) . . . . ?
C38 C43 C44 O3 22.6(7) . . . . ?
C42 C43 C44 O4 25.9(7) . . . . ?
C38 C43 C44 O4 -159.4(5) . . . . ?
C49 N7 C45 C46 -1.7(10) . . . . ?
N7 C45 C46 C47 0.8(10) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C45 C46 C47 C50 -178.3(5) . . . . ?
C46 C47 C48 C49 -0.1(8) . . . . ?
C50 C47 C48 C49 178.4(5) . . . . ?
C45 N7 C49 C48 1.7(10) . . . . ?
C47 C48 C49 N7 -0.9(10) . . . . ?
C54 N8 C50 C51 1.4(7) . . . . ?
C54 N8 C50 C47 179.5(4) . . . . ?
C46 C47 C50 N8 168.7(5) . . . . ?
C48 C47 C50 N8 -9.7(7) . . . . ?
C46 C47 C50 C51 -13.1(8) . . . . ?
C48 C47 C50 C51 168.5(5) . . . . ?
N8 C50 C51 C52 -1.1(8) . . . . ?
C47 C50 C51 C52 -179.1(5) . . . . ?
C50 C51 C52 C53 -0.5(7) . . . . ?
C50 C51 C52 C60 178.1(4) . . . . ?
C51 C52 C53 C54 1.7(7) . . . . ?
C60 C52 C53 C54 -176.9(5) . . . . ?
C50 N8 C54 C53 -0.1(7) . . . . ?
C50 N8 C54 C57 -178.5(4) . . . . ?
C52 C53 C54 N8 -1.4(8) . . . . ?
C52 C53 C54 C57 176.9(5) . . . . ?
C59 N9 C55 C56 3.0(12) . . . . ?
N9 C55 C56 C57 -1.8(12) . . . . ?
C55 C56 C57 C58 -0.4(10) . . . . ?
C55 C56 C57 C54 176.6(6) . . . . ?
N8 C54 C57 C58 167.7(5) . . . . ?
C53 C54 C57 C58 -10.7(8) . . . . ?
N8 C54 C57 C56 -9.1(8) . . . . ?
C53 C54 C57 C56 172.5(6) . . . . ?
C56 C57 C58 C59 1.3(9) . . . . ?
C54 C57 C58 C59 -175.6(5) . . . . ?
C55 N9 C59 C58 -2.0(11) . . . . ?
C57 C58 C59 N9 -0.1(10) . . . . ?
C53 C52 C60 C61 -47.2(7) . . . . ?
C51 C52 C60 C61 134.3(5) . . . . ?
C53 C52 C60 C65 130.1(5) . . . . ?
C51 C52 C60 C65 -48.4(7) . . . . ?
C65 C60 C61 C62 0.7(8) . . . . ?
C52 C60 C61 C62 178.2(5) . . . . ?
C60 C61 C62 C63 -2.1(9) . . . . ?
C61 C62 C63 C64 2.1(9) . . . . ?
C62 C63 C64 C65 -0.7(8) . . . . ?
C63 C64 C65 C60 -0.6(8) . . . . ?
C63 C64 C65 C66 175.8(5) . . . . ?
C61 C60 C65 C64 0.6(7) . . . . ?
C52 C60 C65 C64 -176.8(4) . . . . ?
C61 C60 C65 C66 -175.6(4) . . . . ?
C52 C60 C65 C66 7.0(7) . . . . ?
Dy1 O6 C66 O5 -12.3(5) . . . . ?
Dy1 O6 C66 C65 164.6(3) . . . . ?
Dy1 O5 C66 O6 154.5(6) 2_655 . . . ?
Dy1 O5 C66 O6 10.2(4) . . . . ?
Dy1 O5 C66 C65 -22.5(11) 2_655 . . . ?
Dy1 O5 C66 C65 -166.7(4) . . . . ?
C64 C65 C66 O6 -73.0(6) . . . . ?
C60 C65 C66 O6 103.4(5) . . . . ?
C64 C65 C66 O5 104.1(5) . . . . ?
C60 C65 C66 O5 -79.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.649
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.096
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1914_0m
_database_code_depnum_ccdc_archive 'CCDC 1445071'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H88 Ho2 N18 O17'
_chemical_formula_weight         2528.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6709(18)
_cell_length_b                   14.3413(18)
_cell_length_c                   16.202(2)
_cell_angle_alpha                79.129(2)
_cell_angle_beta                 77.703(2)
_cell_angle_gamma                65.706(2)
_cell_volume                     2810.6(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2594
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      21.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14070
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9815
_reflns_number_gt                7704
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9815
_refine_ls_number_parameters     772
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.52919(2) 0.50855(2) 0.363349(17) 0.03051(10) Uani 1 1 d . . .
N1 N 0.5455(4) 0.4827(4) -0.2321(3) 0.0396(12) Uani 1 1 d . . .
N2 N 0.7564(4) 0.4062(4) 0.0086(3) 0.0364(12) Uani 1 1 d . . .
N3 N 1.0935(5) 0.1466(5) 0.1262(5) 0.070(2) Uani 1 1 d . . .
N4 N 0.2397(5) 0.1502(5) 0.3399(5) 0.0655(18) Uani 1 1 d . . .
N5 N 0.5829(4) 0.1520(4) 0.1494(3) 0.0393(12) Uani 1 1 d . . .
N6 N 0.7556(6) 0.1285(5) -0.1551(4) 0.0678(19) Uani 1 1 d . . .
N7 N 1.1204(6) 0.4373(6) 0.1012(5) 0.078(2) Uani 1 1 d . . .
N8 N 0.9509(4) 0.4506(4) 0.4074(3) 0.0436(13) Uani 1 1 d . . .
N9 N 0.9985(6) 0.2268(5) 0.6839(5) 0.074(2) Uani 1 1 d . . .
O1 O 0.6603(3) 0.5628(3) 0.2733(3) 0.0431(11) Uani 1 1 d . . .
O2 O 0.4976(3) 0.6831(3) 0.2960(3) 0.0418(10) Uani 1 1 d . . .
O3 O 0.6581(3) 0.3591(3) 0.2932(3) 0.0393(10) Uani 1 1 d . . .
O4 O 0.6775(3) 0.3701(3) 0.4211(2) 0.0406(10) Uani 1 1 d . . .
O5 O 0.5525(3) 0.5698(3) 0.4748(2) 0.0366(10) Uani 1 1 d . . .
O6 O 0.5393(3) 0.6246(3) 0.5957(3) 0.0416(10) Uani 1 1 d . . .
C1 C 0.6191(6) 0.4018(5) -0.1977(4) 0.057(2) Uani 1 1 d . . .
H1 H 0.6441 0.3407 -0.2219 0.069 Uiso 1 1 calc R . .
C2 C 0.6624(6) 0.4009(5) -0.1278(4) 0.058(2) Uani 1 1 d . . .
H2 H 0.7152 0.3404 -0.1070 0.069 Uiso 1 1 calc R . .
C3 C 0.6287(5) 0.4870(4) -0.0892(4) 0.0365(14) Uani 1 1 d . . .
C4 C 0.5496(8) 0.5714(6) -0.1240(6) 0.099(4) Uani 1 1 d . . .
H4 H 0.5216 0.6332 -0.1004 0.118 Uiso 1 1 calc R . .
C5 C 0.5121(8) 0.5647(6) -0.1929(6) 0.104(4) Uani 1 1 d . . .
H5 H 0.4580 0.6237 -0.2142 0.125 Uiso 1 1 calc R . .
C6 C 0.6768(5) 0.4924(4) -0.0173(4) 0.0346(14) Uani 1 1 d . . .
C7 C 0.6461(5) 0.5834(4) 0.0170(4) 0.0369(14) Uani 1 1 d . . .
H7 H 0.5904 0.6422 -0.0026 0.044 Uiso 1 1 calc R . .
C8 C 0.6974(4) 0.5877(4) 0.0800(3) 0.0303(13) Uani 1 1 d . . .
C9 C 0.7762(5) 0.4974(4) 0.1090(4) 0.0350(14) Uani 1 1 d . . .
H9 H 0.8097 0.4959 0.1538 0.042 Uiso 1 1 calc R . .
C10 C 0.8055(4) 0.4088(4) 0.0712(4) 0.0317(13) Uani 1 1 d . . .
C11 C 1.0316(6) 0.2122(6) 0.1836(5) 0.062(2) Uani 1 1 d . . .
H11 H 1.0543 0.2010 0.2361 0.074 Uiso 1 1 calc R . .
C12 C 0.9369(5) 0.2950(5) 0.1697(4) 0.0455(16) Uani 1 1 d . . .
H12 H 0.8971 0.3368 0.2125 0.055 Uiso 1 1 calc R . .
C13 C 0.9013(5) 0.3157(4) 0.0926(4) 0.0372(15) Uani 1 1 d . . .
C14 C 0.9614(6) 0.2493(5) 0.0326(5) 0.0508(18) Uani 1 1 d . . .
H14 H 0.9399 0.2595 -0.0202 0.061 Uiso 1 1 calc R . .
C15 C 1.0546(6) 0.1671(6) 0.0527(6) 0.069(2) Uani 1 1 d . . .
H15 H 1.0934 0.1223 0.0118 0.083 Uiso 1 1 calc R . .
C16 C 0.6746(5) 0.6909(4) 0.1045(4) 0.0340(14) Uani 1 1 d . . .
C17 C 0.6986(6) 0.7608(5) 0.0411(4) 0.0505(18) Uani 1 1 d . . .
H17 H 0.7297 0.7412 -0.0131 0.061 Uiso 1 1 calc R . .
C18 C 0.6770(6) 0.8604(5) 0.0568(5) 0.058(2) Uani 1 1 d . . .
H18 H 0.6950 0.9063 0.0139 0.069 Uiso 1 1 calc R . .
C19 C 0.6290(6) 0.8897(5) 0.1362(5) 0.060(2) Uani 1 1 d . . .
H19 H 0.6150 0.9556 0.1475 0.072 Uiso 1 1 calc R . .
C20 C 0.6017(5) 0.8225(5) 0.1988(4) 0.0463(17) Uani 1 1 d . . .
H20 H 0.5664 0.8441 0.2518 0.056 Uiso 1 1 calc R . .
C21 C 0.6255(5) 0.7233(4) 0.1847(4) 0.0347(14) Uani 1 1 d . . .
C22 C 0.5931(5) 0.6528(5) 0.2557(4) 0.0356(14) Uani 1 1 d . . .
C23 C 0.2865(6) 0.1966(6) 0.3729(5) 0.058(2) Uani 1 1 d . . .
H23 H 0.2487 0.2274 0.4220 0.070 Uiso 1 1 calc R . .
C24 C 0.3840(6) 0.2034(5) 0.3417(4) 0.0510(18) Uani 1 1 d . . .
H24 H 0.4111 0.2364 0.3698 0.061 Uiso 1 1 calc R . .
C25 C 0.4427(5) 0.1607(4) 0.2677(4) 0.0410(15) Uani 1 1 d . . .
C26 C 0.3956(5) 0.1153(5) 0.2298(5) 0.0545(19) Uani 1 1 d . . .
H26 H 0.4297 0.0876 0.1787 0.065 Uiso 1 1 calc R . .
C27 C 0.2965(7) 0.1111(6) 0.2684(6) 0.075(3) Uani 1 1 d . . .
H27 H 0.2675 0.0782 0.2421 0.091 Uiso 1 1 calc R . .
C28 C 0.5514(5) 0.1608(4) 0.2323(4) 0.0366(14) Uani 1 1 d . . .
C29 C 0.6198(5) 0.1637(4) 0.2836(4) 0.0351(14) Uani 1 1 d . . .
H29 H 0.5949 0.1716 0.3410 0.042 Uiso 1 1 calc R . .
C30 C 0.7248(5) 0.1550(4) 0.2495(4) 0.0342(14) Uani 1 1 d . . .
C31 C 0.7566(5) 0.1452(4) 0.1628(4) 0.0418(16) Uani 1 1 d . . .
H31 H 0.8264 0.1390 0.1374 0.050 Uiso 1 1 calc R . .
C32 C 0.6846(5) 0.1445(4) 0.1143(4) 0.0395(15) Uani 1 1 d . . .
C33 C 0.6567(7) 0.1435(6) -0.1105(5) 0.069(2) Uani 1 1 d . . .
H33 H 0.6015 0.1510 -0.1394 0.083 Uiso 1 1 calc R . .
C34 C 0.6331(6) 0.1482(6) -0.0247(5) 0.059(2) Uani 1 1 d . . .
H34 H 0.5630 0.1595 0.0032 0.071 Uiso 1 1 calc R . .
C35 C 0.7134(6) 0.1363(5) 0.0207(4) 0.0438(16) Uani 1 1 d . . .
C36 C 0.8155(6) 0.1175(5) -0.0232(4) 0.0532(18) Uani 1 1 d . . .
H36 H 0.8725 0.1069 0.0049 0.064 Uiso 1 1 calc R . .
C37 C 0.8326(7) 0.1147(6) -0.1095(5) 0.062(2) Uani 1 1 d . . .
H37 H 0.9025 0.1022 -0.1383 0.074 Uiso 1 1 calc R . .
C38 C 0.8053(5) 0.1445(4) 0.3034(4) 0.0355(14) Uani 1 1 d . . .
C39 C 0.9002(6) 0.0537(5) 0.3027(4) 0.0487(17) Uani 1 1 d . . .
H39 H 0.9107 0.0057 0.2669 0.058 Uiso 1 1 calc R . .
C40 C 0.9773(6) 0.0335(5) 0.3522(5) 0.061(2) Uani 1 1 d . . .
H40 H 1.0381 -0.0280 0.3506 0.073 Uiso 1 1 calc R . .
C41 C 0.9653(6) 0.1032(5) 0.4042(5) 0.065(2) Uani 1 1 d . . .
H41 H 1.0185 0.0903 0.4372 0.078 Uiso 1 1 calc R . .
C42 C 0.8730(5) 0.1939(5) 0.4075(4) 0.0516(18) Uani 1 1 d . . .
H42 H 0.8638 0.2403 0.4444 0.062 Uiso 1 1 calc R . .
C43 C 0.7942(5) 0.2164(4) 0.3569(4) 0.0350(14) Uani 1 1 d . . .
C44 C 0.7045(5) 0.3203(4) 0.3559(4) 0.0325(13) Uani 1 1 d . . .
C45 C 1.0301(7) 0.5205(6) 0.1058(5) 0.065(2) Uani 1 1 d . . .
H45 H 1.0082 0.5594 0.0553 0.078 Uiso 1 1 calc R . .
C46 C 0.9665(6) 0.5532(6) 0.1810(5) 0.0554(19) Uani 1 1 d . . .
H46 H 0.9046 0.6136 0.1804 0.067 Uiso 1 1 calc R . .
C47 C 0.9939(5) 0.4970(5) 0.2562(4) 0.0451(16) Uani 1 1 d . . .
C48 C 1.0896(7) 0.4099(6) 0.2535(5) 0.072(2) Uani 1 1 d . . .
H48 H 1.1128 0.3692 0.3031 0.086 Uiso 1 1 calc R . .
C49 C 1.1491(7) 0.3857(7) 0.1749(6) 0.085(3) Uani 1 1 d . . .
H49 H 1.2145 0.3287 0.1735 0.102 Uiso 1 1 calc R . .
C50 C 0.9242(5) 0.5226(5) 0.3410(4) 0.0389(15) Uani 1 1 d . . .
C51 C 0.8357(5) 0.6143(5) 0.3481(4) 0.0413(15) Uani 1 1 d . . .
H51 H 0.8202 0.6634 0.3011 0.050 Uiso 1 1 calc R . .
C52 C 0.7701(5) 0.6325(5) 0.4258(4) 0.0385(15) Uani 1 1 d . . .
C53 C 0.7975(5) 0.5591(5) 0.4945(4) 0.0396(15) Uani 1 1 d . . .
H53 H 0.7555 0.5700 0.5478 0.048 Uiso 1 1 calc R . .
C54 C 0.8881(5) 0.4690(5) 0.4832(4) 0.0372(14) Uani 1 1 d . . .
C55 C 0.9218(7) 0.3160(7) 0.7003(5) 0.067(2) Uani 1 1 d . . .
H55 H 0.8924 0.3256 0.7569 0.080 Uiso 1 1 calc R . .
C56 C 0.8808(6) 0.3990(6) 0.6371(4) 0.0534(18) Uani 1 1 d . . .
H56 H 0.8261 0.4610 0.6519 0.064 Uiso 1 1 calc R . .
C57 C 0.9239(5) 0.3853(5) 0.5533(4) 0.0440(16) Uani 1 1 d . . .
C58 C 1.0036(5) 0.2904(5) 0.5371(5) 0.0506(18) Uani 1 1 d . . .
H58 H 1.0351 0.2773 0.4814 0.061 Uiso 1 1 calc R . .
C59 C 1.0365(6) 0.2150(6) 0.6036(6) 0.065(2) Uani 1 1 d . . .
H59 H 1.0893 0.1513 0.5905 0.078 Uiso 1 1 calc R . .
C60 C 0.6700(5) 0.7293(4) 0.4317(4) 0.0352(14) Uani 1 1 d . . .
C61 C 0.6774(6) 0.8241(5) 0.3948(4) 0.0484(17) Uani 1 1 d . . .
H61 H 0.7444 0.8254 0.3686 0.058 Uiso 1 1 calc R . .
C62 C 0.5870(7) 0.9143(5) 0.3972(4) 0.055(2) Uani 1 1 d . . .
H62 H 0.5933 0.9763 0.3736 0.066 Uiso 1 1 calc R . .
C63 C 0.4876(6) 0.9132(5) 0.4344(4) 0.0521(18) Uani 1 1 d . . .
H63 H 0.4263 0.9742 0.4348 0.062 Uiso 1 1 calc R . .
C64 C 0.4786(5) 0.8221(4) 0.4710(4) 0.0403(15) Uani 1 1 d . . .
H64 H 0.4108 0.8222 0.4966 0.048 Uiso 1 1 calc R . .
C65 C 0.5676(5) 0.7309(4) 0.4705(3) 0.0314(13) Uani 1 1 d . . .
C66 C 0.5532(4) 0.6352(4) 0.5159(4) 0.0311(13) Uani 1 1 d . . .
O7 O 0.3436(4) 0.6112(3) 0.4090(3) 0.0422(11) Uani 1 1 d D . .
H7A H 0.327(5) 0.627(5) 0.4593(19) 0.051 Uiso 1 1 d D . .
H7B H 0.327(5) 0.673(2) 0.386(4) 0.051 Uiso 1 1 d D . .
O8 O 0.2703(5) 0.8152(4) 0.3332(3) 0.0836(18) Uani 1 1 d . . .
O9 O 0.1006(10) 0.1302(9) 0.8346(7) 0.087(4) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O5 2.282(4) . ?
Ho1 O1 2.357(4) . ?
Ho1 O6 2.385(4) 2_666 ?
Ho1 O7 2.386(4) . ?
Ho1 O4 2.393(4) . ?
Ho1 O2 2.434(4) . ?
Ho1 O3 2.439(4) . ?
Ho1 N1 2.510(5) 2_665 ?
Ho1 O5 2.838(4) 2_666 ?
Ho1 C66 2.966(6) 2_666 ?
N1 C1 1.305(7) . ?
N1 C5 1.309(9) . ?
N1 Ho1 2.510(5) 2_665 ?
N2 C6 1.335(7) . ?
N2 C10 1.344(7) . ?
N3 C15 1.341(10) . ?
N3 C11 1.344(10) . ?
N4 C27 1.327(10) . ?
N4 C23 1.330(9) . ?
N5 C28 1.334(7) . ?
N5 C32 1.354(8) . ?
N6 C37 1.340(9) . ?
N6 C33 1.341(10) . ?
N7 C45 1.317(10) . ?
N7 C49 1.325(11) . ?
N8 C50 1.340(8) . ?
N8 C54 1.342(8) . ?
N9 C55 1.309(10) . ?
N9 C59 1.310(10) . ?
O1 C22 1.260(7) . ?
O2 C22 1.263(7) . ?
O3 C44 1.231(7) . ?
O4 C44 1.290(6) . ?
O5 C66 1.253(6) . ?
O5 Ho1 2.838(4) 2_666 ?
O6 C66 1.255(7) . ?
O6 Ho1 2.385(4) 2_666 ?
C1 C2 1.380(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(9) . ?
C3 C6 1.483(8) . ?
C4 C5 1.357(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.383(8) . ?
C7 C8 1.379(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(8) . ?
C8 C16 1.495(7) . ?
C9 C10 1.386(8) . ?
C9 H9 0.9300 . ?
C10 C13 1.483(8) . ?
C11 C12 1.376(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(8) . ?
C14 C15 1.384(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.381(8) . ?
C16 C21 1.399(8) . ?
C17 C18 1.397(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.502(8) . ?
C23 C24 1.358(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(8) . ?
C25 C28 1.475(9) . ?
C26 C27 1.386(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.395(8) . ?
C29 C30 1.386(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(8) . ?
C30 C38 1.489(8) . ?
C31 C32 1.388(8) . ?
C31 H31 0.9300 . ?
C32 C35 1.498(8) . ?
C33 C34 1.366(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(9) . ?
C36 C37 1.373(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.409(8) . ?
C38 C39 1.411(8) . ?
C39 C40 1.363(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.490(8) . ?
C45 C46 1.374(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.360(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(10) . ?
C47 C50 1.508(9) . ?
C48 C49 1.377(11) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.376(8) . ?
C51 C52 1.382(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.377(8) . ?
C52 C60 1.496(8) . ?
C53 C54 1.384(8) . ?
C53 H53 0.9300 . ?
C54 C57 1.487(8) . ?
C55 C56 1.420(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.376(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(9) . ?
C58 C59 1.378(10) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C65 1.400(8) . ?
C60 C61 1.413(8) . ?
C61 C62 1.373(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.369(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.373(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.372(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.498(8) . ?
C66 Ho1 2.966(6) 2_666 ?
O7 H7A 0.84(2) . ?
O7 H7B 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ho1 O1 90.19(14) . . ?
O5 Ho1 O6 114.06(14) . 2_666 ?
O1 Ho1 O6 146.22(14) . 2_666 ?
O5 Ho1 O7 81.59(15) . . ?
O1 Ho1 O7 127.65(15) . . ?
O6 Ho1 O7 80.98(15) 2_666 . ?
O5 Ho1 O4 75.27(13) . . ?
O1 Ho1 O4 86.75(14) . . ?
O6 Ho1 O4 77.86(14) 2_666 . ?
O7 Ho1 O4 138.55(14) . . ?
O5 Ho1 O2 82.83(13) . . ?
O1 Ho1 O2 54.36(14) . . ?
O6 Ho1 O2 146.86(15) 2_666 . ?
O7 Ho1 O2 73.30(14) . . ?
O4 Ho1 O2 135.20(14) . . ?
O5 Ho1 O3 126.81(13) . . ?
O1 Ho1 O3 74.09(14) . . ?
O6 Ho1 O3 72.54(14) 2_666 . ?
O7 Ho1 O3 147.13(15) . . ?
O4 Ho1 O3 53.82(13) . . ?
O2 Ho1 O3 121.37(14) . . ?
O5 Ho1 N1 156.55(15) . 2_665 ?
O1 Ho1 N1 87.13(16) . 2_665 ?
O6 Ho1 N1 79.23(15) 2_666 2_665 ?
O7 Ho1 N1 81.67(16) . 2_665 ?
O4 Ho1 N1 127.74(14) . 2_665 ?
O2 Ho1 N1 76.70(15) . 2_665 ?
O3 Ho1 N1 74.64(15) . 2_665 ?
O5 Ho1 O5 65.92(15) . 2_666 ?
O1 Ho1 O5 150.93(13) . 2_666 ?
O6 Ho1 O5 48.64(12) 2_666 2_666 ?
O7 Ho1 O5 67.46(13) . 2_666 ?
O4 Ho1 O5 71.78(13) . 2_666 ?
O2 Ho1 O5 132.33(12) . 2_666 ?
O3 Ho1 O5 106.25(12) . 2_666 ?
N1 Ho1 O5 121.42(14) 2_665 2_666 ?
O5 Ho1 C66 89.92(16) . 2_666 ?
O1 Ho1 C66 156.47(15) . 2_666 ?
O6 Ho1 C66 24.15(14) 2_666 2_666 ?
O7 Ho1 C66 75.58(15) . 2_666 ?
O4 Ho1 C66 70.55(15) . 2_666 ?
O2 Ho1 C66 148.76(14) . 2_666 ?
O3 Ho1 C66 87.12(15) . 2_666 ?
N1 Ho1 C66 101.66(16) 2_665 2_666 ?
O5 Ho1 C66 24.80(13) 2_666 2_666 ?
C1 N1 C5 114.1(6) . . ?
C1 N1 Ho1 125.9(4) . 2_665 ?
C5 N1 Ho1 120.0(4) . 2_665 ?
C6 N2 C10 118.2(5) . . ?
C15 N3 C11 114.3(6) . . ?
C27 N4 C23 113.4(7) . . ?
C28 N5 C32 119.0(5) . . ?
C37 N6 C33 115.6(7) . . ?
C45 N7 C49 115.7(7) . . ?
C50 N8 C54 118.3(5) . . ?
C55 N9 C59 116.5(7) . . ?
C22 O1 Ho1 94.0(4) . . ?
C22 O2 Ho1 90.4(3) . . ?
C44 O3 Ho1 92.4(3) . . ?
C44 O4 Ho1 93.1(3) . . ?
C66 O5 Ho1 157.1(4) . . ?
C66 O5 Ho1 83.3(3) . 2_666 ?
Ho1 O5 Ho1 114.08(15) . 2_666 ?
C66 O6 Ho1 104.8(4) . 2_666 ?
N1 C1 C2 124.4(6) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 115.0(6) . . ?
C2 C3 C6 123.1(5) . . ?
C4 C3 C6 121.8(6) . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 125.7(7) . . ?
N1 C5 H5 117.1 . . ?
C4 C5 H5 117.1 . . ?
N2 C6 C7 121.8(5) . . ?
N2 C6 C3 116.2(5) . . ?
C7 C6 C3 121.8(5) . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 117.3(5) . . ?
C9 C8 C16 123.9(5) . . ?
C7 C8 C16 118.3(5) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.2(5) . . ?
N2 C10 C13 117.2(5) . . ?
C9 C10 C13 120.2(5) . . ?
N3 C11 C12 124.2(7) . . ?
N3 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 117.6(6) . . ?
C12 C13 C10 122.4(6) . . ?
C14 C13 C10 120.0(6) . . ?
C13 C14 C15 118.5(7) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 125.4(7) . . ?
N3 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
C17 C16 C21 118.1(5) . . ?
C17 C16 C8 116.8(6) . . ?
C21 C16 C8 125.0(5) . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.2(6) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 120.2(6) . . ?
C20 C21 C22 118.7(6) . . ?
C16 C21 C22 121.0(5) . . ?
O1 C22 O2 120.4(6) . . ?
O1 C22 C21 119.8(6) . . ?
O2 C22 C21 119.8(5) . . ?
N4 C23 C24 126.3(7) . . ?
N4 C23 H23 116.9 . . ?
C24 C23 H23 116.9 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 116.4(7) . . ?
C26 C25 C28 121.2(6) . . ?
C24 C25 C28 122.4(6) . . ?
C25 C26 C27 119.1(7) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N4 C27 C26 125.5(7) . . ?
N4 C27 H27 117.3 . . ?
C26 C27 H27 117.3 . . ?
N5 C28 C29 121.9(6) . . ?
N5 C28 C25 116.2(5) . . ?
C29 C28 C25 121.8(6) . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 117.1(6) . . ?
C29 C30 C38 122.3(5) . . ?
C31 C30 C38 120.3(6) . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
N5 C32 C31 121.4(6) . . ?
N5 C32 C35 115.8(6) . . ?
C31 C32 C35 122.8(6) . . ?
N6 C33 C34 123.2(8) . . ?
N6 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C33 C34 C35 120.1(8) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 117.5(7) . . ?
C36 C35 C32 123.5(6) . . ?
C34 C35 C32 119.0(6) . . ?
C35 C36 C37 118.9(7) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N6 C37 C36 124.7(8) . . ?
N6 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
C43 C38 C39 116.7(6) . . ?
C43 C38 C30 125.9(5) . . ?
C39 C38 C30 117.5(5) . . ?
C40 C39 C38 122.7(6) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C41 120.1(7) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C38 119.7(6) . . ?
C42 C43 C44 118.2(5) . . ?
C38 C43 C44 121.9(5) . . ?
O3 C44 O4 120.3(5) . . ?
O3 C44 C43 120.6(5) . . ?
O4 C44 C43 119.1(5) . . ?
N7 C45 C46 123.8(8) . . ?
N7 C45 H45 118.1 . . ?
C46 C45 H45 118.1 . . ?
C47 C46 C45 120.0(7) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 117.5(7) . . ?
C46 C47 C50 123.5(6) . . ?
C48 C47 C50 118.9(6) . . ?
C49 C48 C47 117.7(8) . . ?
C49 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
N7 C49 C48 125.1(8) . . ?
N7 C49 H49 117.4 . . ?
C48 C49 H49 117.4 . . ?
N8 C50 C51 122.4(6) . . ?
N8 C50 C47 116.6(6) . . ?
C51 C50 C47 120.9(6) . . ?
C50 C51 C52 119.3(6) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 118.6(6) . . ?
C53 C52 C60 122.4(6) . . ?
C51 C52 C60 118.9(5) . . ?
C52 C53 C54 119.2(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
N8 C54 C53 122.2(6) . . ?
N8 C54 C57 114.7(6) . . ?
C53 C54 C57 123.1(6) . . ?
N9 C55 C56 124.0(8) . . ?
N9 C55 H55 118.0 . . ?
C56 C55 H55 118.0 . . ?
C57 C56 C55 118.3(7) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C56 C57 C58 116.9(6) . . ?
C56 C57 C54 122.0(6) . . ?
C58 C57 C54 121.2(6) . . ?
C59 C58 C57 119.8(7) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
N9 C59 C58 124.5(8) . . ?
N9 C59 H59 117.8 . . ?
C58 C59 H59 117.8 . . ?
C65 C60 C61 117.6(6) . . ?
C65 C60 C52 123.2(5) . . ?
C61 C60 C52 119.1(6) . . ?
C62 C61 C60 120.9(7) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C63 C62 C61 120.1(6) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.0(6) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 121.2(6) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C60 120.1(5) . . ?
C64 C65 C66 118.5(5) . . ?
C60 C65 C66 121.3(5) . . ?
O5 C66 O6 121.7(5) . . ?
O5 C66 C65 120.4(5) . . ?
O6 C66 C65 117.8(5) . . ?
O5 C66 Ho1 71.9(3) . 2_666 ?
O6 C66 Ho1 51.0(3) . 2_666 ?
C65 C66 Ho1 162.8(4) . 2_666 ?
Ho1 O7 H7A 117(5) . . ?
Ho1 O7 H7B 111(5) . . ?
H7A O7 H7B 95(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Ho1 O1 C22 -86.3(3) . . . . ?
O6 Ho1 O1 C22 136.1(3) 2_666 . . . ?
O7 Ho1 O1 C22 -6.8(4) . . . . ?
O4 Ho1 O1 C22 -161.5(3) . . . . ?
O2 Ho1 O1 C22 -5.3(3) . . . . ?
O3 Ho1 O1 C22 145.2(4) . . . . ?
N1 Ho1 O1 C22 70.4(3) 2_665 . . . ?
O5 Ho1 O1 C22 -119.8(4) 2_666 . . . ?
C66 Ho1 O1 C22 -176.6(4) 2_666 . . . ?
O5 Ho1 O2 C22 100.7(3) . . . . ?
O1 Ho1 O2 C22 5.3(3) . . . . ?
O6 Ho1 O2 C22 -135.3(3) 2_666 . . . ?
O7 Ho1 O2 C22 -176.0(4) . . . . ?
O4 Ho1 O2 C22 40.1(4) . . . . ?
O3 Ho1 O2 C22 -28.4(4) . . . . ?
N1 Ho1 O2 C22 -90.8(3) 2_665 . . . ?
O5 Ho1 O2 C22 148.5(3) 2_666 . . . ?
C66 Ho1 O2 C22 178.6(3) 2_666 . . . ?
O5 Ho1 O3 C44 23.0(4) . . . . ?
O1 Ho1 O3 C44 100.9(4) . . . . ?
O6 Ho1 O3 C44 -84.4(3) 2_666 . . . ?
O7 Ho1 O3 C44 -122.2(4) . . . . ?
O4 Ho1 O3 C44 3.2(3) . . . . ?
O2 Ho1 O3 C44 128.9(3) . . . . ?
N1 Ho1 O3 C44 -167.7(4) 2_665 . . . ?
O5 Ho1 O3 C44 -48.8(4) 2_666 . . . ?
C66 Ho1 O3 C44 -64.7(3) 2_666 . . . ?
O5 Ho1 O4 C44 -166.7(3) . . . . ?
O1 Ho1 O4 C44 -75.6(3) . . . . ?
O6 Ho1 O4 C44 74.1(3) 2_666 . . . ?
O7 Ho1 O4 C44 135.1(3) . . . . ?
O2 Ho1 O4 C44 -103.3(3) . . . . ?
O3 Ho1 O4 C44 -3.0(3) . . . . ?
N1 Ho1 O4 C44 8.2(4) 2_665 . . . ?
O5 Ho1 O4 C44 124.3(3) 2_666 . . . ?
C66 Ho1 O4 C44 98.1(3) 2_666 . . . ?
O1 Ho1 O5 C66 60.1(10) . . . . ?
O6 Ho1 O5 C66 -144.1(9) 2_666 . . . ?
O7 Ho1 O5 C66 -68.0(10) . . . . ?
O4 Ho1 O5 C66 146.7(10) . . . . ?
O2 Ho1 O5 C66 6.1(10) . . . . ?
O3 Ho1 O5 C66 130.3(9) . . . . ?
N1 Ho1 O5 C66 -23.1(12) 2_665 . . . ?
O5 Ho1 O5 C66 -137.0(10) 2_666 . . . ?
C66 Ho1 O5 C66 -143.4(9) 2_666 . . . ?
O1 Ho1 O5 Ho1 -162.91(16) . . . 2_666 ?
O6 Ho1 O5 Ho1 -7.1(2) 2_666 . . 2_666 ?
O7 Ho1 O5 Ho1 69.00(17) . . . 2_666 ?
O4 Ho1 O5 Ho1 -76.32(16) . . . 2_666 ?
O2 Ho1 O5 Ho1 143.09(17) . . . 2_666 ?
O3 Ho1 O5 Ho1 -92.77(19) . . . 2_666 ?
N1 Ho1 O5 Ho1 113.9(4) 2_665 . . 2_666 ?
O5 Ho1 O5 Ho1 0.0 2_666 . . 2_666 ?
C66 Ho1 O5 Ho1 -6.43(17) 2_666 . . 2_666 ?
C5 N1 C1 C2 -2.0(12) . . . . ?
Ho1 N1 C1 C2 176.7(6) 2_665 . . . ?
N1 C1 C2 C3 0.6(13) . . . . ?
C1 C2 C3 C4 0.9(12) . . . . ?
C1 C2 C3 C6 -176.1(7) . . . . ?
C2 C3 C4 C5 -0.9(14) . . . . ?
C6 C3 C4 C5 176.2(9) . . . . ?
C1 N1 C5 C4 2.0(15) . . . . ?
Ho1 N1 C5 C4 -176.8(9) 2_665 . . . ?
C3 C4 C5 N1 -0.5(19) . . . . ?
C10 N2 C6 C7 1.4(9) . . . . ?
C10 N2 C6 C3 177.2(5) . . . . ?
C2 C3 C6 N2 -0.4(10) . . . . ?
C4 C3 C6 N2 -177.3(8) . . . . ?
C2 C3 C6 C7 175.4(7) . . . . ?
C4 C3 C6 C7 -1.5(11) . . . . ?
N2 C6 C7 C8 -0.1(9) . . . . ?
C3 C6 C7 C8 -175.6(6) . . . . ?
C6 C7 C8 C9 -2.6(9) . . . . ?
C6 C7 C8 C16 169.7(6) . . . . ?
C7 C8 C9 C10 3.9(9) . . . . ?
C16 C8 C9 C10 -167.9(6) . . . . ?
C6 N2 C10 C9 0.0(9) . . . . ?
C6 N2 C10 C13 -173.5(5) . . . . ?
C8 C9 C10 N2 -2.8(9) . . . . ?
C8 C9 C10 C13 170.6(5) . . . . ?
C15 N3 C11 C12 -1.0(11) . . . . ?
N3 C11 C12 C13 -1.1(11) . . . . ?
C11 C12 C13 C14 2.1(9) . . . . ?
C11 C12 C13 C10 -174.4(6) . . . . ?
N2 C10 C13 C12 -158.7(6) . . . . ?
C9 C10 C13 C12 27.5(9) . . . . ?
N2 C10 C13 C14 24.9(8) . . . . ?
C9 C10 C13 C14 -148.9(6) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C10 C13 C14 C15 175.6(6) . . . . ?
C11 N3 C15 C14 2.2(12) . . . . ?
C13 C14 C15 N3 -1.2(12) . . . . ?
C9 C8 C16 C17 112.6(7) . . . . ?
C7 C8 C16 C17 -59.2(8) . . . . ?
C9 C8 C16 C21 -71.2(8) . . . . ?
C7 C8 C16 C21 117.0(7) . . . . ?
C21 C16 C17 C18 1.4(10) . . . . ?
C8 C16 C17 C18 177.9(6) . . . . ?
C16 C17 C18 C19 -1.4(11) . . . . ?
C17 C18 C19 C20 -0.7(12) . . . . ?
C18 C19 C20 C21 2.7(12) . . . . ?
C19 C20 C21 C16 -2.6(10) . . . . ?
C19 C20 C21 C22 -179.7(6) . . . . ?
C17 C16 C21 C20 0.5(9) . . . . ?
C8 C16 C21 C20 -175.6(6) . . . . ?
C17 C16 C21 C22 177.5(6) . . . . ?
C8 C16 C21 C22 1.4(9) . . . . ?
Ho1 O1 C22 O2 9.6(6) . . . . ?
Ho1 O1 C22 C21 -168.4(4) . . . . ?
Ho1 O2 C22 O1 -9.3(5) . . . . ?
Ho1 O2 C22 C21 168.8(5) . . . . ?
C20 C21 C22 O1 -133.1(6) . . . . ?
C16 C21 C22 O1 49.9(8) . . . . ?
C20 C21 C22 O2 48.8(8) . . . . ?
C16 C21 C22 O2 -128.2(6) . . . . ?
C27 N4 C23 C24 -2.1(12) . . . . ?
N4 C23 C24 C25 1.2(12) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C23 C24 C25 C28 -177.1(6) . . . . ?
C24 C25 C26 C27 -2.5(10) . . . . ?
C28 C25 C26 C27 175.8(7) . . . . ?
C23 N4 C27 C26 0.5(12) . . . . ?
C25 C26 C27 N4 1.8(13) . . . . ?
C32 N5 C28 C29 0.8(8) . . . . ?
C32 N5 C28 C25 -175.6(5) . . . . ?
C26 C25 C28 N5 24.6(9) . . . . ?
C24 C25 C28 N5 -157.2(6) . . . . ?
C26 C25 C28 C29 -151.7(6) . . . . ?
C24 C25 C28 C29 26.5(9) . . . . ?
N5 C28 C29 C30 -1.5(9) . . . . ?
C25 C28 C29 C30 174.6(5) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C28 C29 C30 C38 -172.2(5) . . . . ?
C29 C30 C31 C32 0.1(8) . . . . ?
C38 C30 C31 C32 173.5(5) . . . . ?
C28 N5 C32 C31 0.5(8) . . . . ?
C28 N5 C32 C35 -179.2(5) . . . . ?
C30 C31 C32 N5 -0.9(9) . . . . ?
C30 C31 C32 C35 178.7(5) . . . . ?
C37 N6 C33 C34 2.3(12) . . . . ?
N6 C33 C34 C35 -0.7(12) . . . . ?
C33 C34 C35 C36 -1.5(11) . . . . ?
C33 C34 C35 C32 178.5(7) . . . . ?
N5 C32 C35 C36 -172.9(6) . . . . ?
C31 C32 C35 C36 7.4(10) . . . . ?
N5 C32 C35 C34 7.1(8) . . . . ?
C31 C32 C35 C34 -172.6(6) . . . . ?
C34 C35 C36 C37 2.0(10) . . . . ?
C32 C35 C36 C37 -178.0(6) . . . . ?
C33 N6 C37 C36 -1.8(11) . . . . ?
C35 C36 C37 N6 -0.4(11) . . . . ?
C29 C30 C38 C43 -60.2(8) . . . . ?
C31 C30 C38 C43 126.8(7) . . . . ?
C29 C30 C38 C39 118.3(7) . . . . ?
C31 C30 C38 C39 -54.7(8) . . . . ?
C43 C38 C39 C40 1.6(10) . . . . ?
C30 C38 C39 C40 -177.0(7) . . . . ?
C38 C39 C40 C41 -1.2(12) . . . . ?
C39 C40 C41 C42 1.4(12) . . . . ?
C40 C41 C42 C43 -2.1(12) . . . . ?
C41 C42 C43 C38 2.6(11) . . . . ?
C41 C42 C43 C44 -172.6(7) . . . . ?
C39 C38 C43 C42 -2.3(9) . . . . ?
C30 C38 C43 C42 176.2(6) . . . . ?
C39 C38 C43 C44 172.7(6) . . . . ?
C30 C38 C43 C44 -8.8(9) . . . . ?
Ho1 O3 C44 O4 -5.5(6) . . . . ?
Ho1 O3 C44 C43 176.0(5) . . . . ?
Ho1 O4 C44 O3 5.6(6) . . . . ?
Ho1 O4 C44 C43 -175.9(5) . . . . ?
C42 C43 C44 O3 152.5(6) . . . . ?
C38 C43 C44 O3 -22.5(9) . . . . ?
C42 C43 C44 O4 -26.0(9) . . . . ?
C38 C43 C44 O4 158.9(5) . . . . ?
C49 N7 C45 C46 -1.2(13) . . . . ?
N7 C45 C46 C47 -1.8(12) . . . . ?
C45 C46 C47 C48 2.8(11) . . . . ?
C45 C46 C47 C50 -175.0(7) . . . . ?
C46 C47 C48 C49 -0.9(12) . . . . ?
C50 C47 C48 C49 177.1(7) . . . . ?
C45 N7 C49 C48 3.3(14) . . . . ?
C47 C48 C49 N7 -2.3(15) . . . . ?
C54 N8 C50 C51 0.3(9) . . . . ?
C54 N8 C50 C47 -177.4(5) . . . . ?
C46 C47 C50 N8 167.8(6) . . . . ?
C48 C47 C50 N8 -10.0(9) . . . . ?
C46 C47 C50 C51 -9.9(10) . . . . ?
C48 C47 C50 C51 172.3(7) . . . . ?
N8 C50 C51 C52 -1.3(9) . . . . ?
C47 C50 C51 C52 176.3(6) . . . . ?
C50 C51 C52 C53 1.8(9) . . . . ?
C50 C51 C52 C60 -176.1(5) . . . . ?
C51 C52 C53 C54 -1.2(9) . . . . ?
C60 C52 C53 C54 176.6(5) . . . . ?
C50 N8 C54 C53 0.3(9) . . . . ?
C50 N8 C54 C57 -179.7(5) . . . . ?
C52 C53 C54 N8 0.2(9) . . . . ?
C52 C53 C54 C57 -179.8(6) . . . . ?
C59 N9 C55 C56 -1.4(12) . . . . ?
N9 C55 C56 C57 -0.1(12) . . . . ?
C55 C56 C57 C58 0.9(10) . . . . ?
C55 C56 C57 C54 -178.2(6) . . . . ?
N8 C54 C57 C56 168.3(6) . . . . ?
C53 C54 C57 C56 -11.7(10) . . . . ?
N8 C54 C57 C58 -10.7(9) . . . . ?
C53 C54 C57 C58 169.3(6) . . . . ?
C56 C57 C58 C59 -0.3(10) . . . . ?
C54 C57 C58 C59 178.8(6) . . . . ?
C55 N9 C59 C58 2.1(12) . . . . ?
C57 C58 C59 N9 -1.3(12) . . . . ?
C53 C52 C60 C65 -47.2(9) . . . . ?
C51 C52 C60 C65 130.6(6) . . . . ?
C53 C52 C60 C61 134.4(6) . . . . ?
C51 C52 C60 C61 -47.8(8) . . . . ?
C65 C60 C61 C62 0.0(9) . . . . ?
C52 C60 C61 C62 178.5(6) . . . . ?
C60 C61 C62 C63 -1.1(10) . . . . ?
C61 C62 C63 C64 1.5(10) . . . . ?
C62 C63 C64 C65 -0.7(10) . . . . ?
C63 C64 C65 C60 -0.4(9) . . . . ?
C63 C64 C65 C66 176.5(6) . . . . ?
C61 C60 C65 C64 0.7(8) . . . . ?
C52 C60 C65 C64 -177.7(5) . . . . ?
C61 C60 C65 C66 -176.1(5) . . . . ?
C52 C60 C65 C66 5.4(9) . . . . ?
Ho1 O5 C66 O6 152.6(7) . . . . ?
Ho1 O5 C66 O6 11.4(5) 2_666 . . . ?
Ho1 O5 C66 C65 -25.6(13) . . . . ?
Ho1 O5 C66 C65 -166.7(5) 2_666 . . . ?
Ho1 O5 C66 Ho1 141.1(9) . . . 2_666 ?
Ho1 O6 C66 O5 -14.0(6) 2_666 . . . ?
Ho1 O6 C66 C65 164.2(4) 2_666 . . . ?
C64 C65 C66 O5 104.9(6) . . . . ?
C60 C65 C66 O5 -78.2(7) . . . . ?
C64 C65 C66 O6 -73.3(7) . . . . ?
C60 C65 C66 O6 103.6(6) . . . . ?
C64 C65 C66 Ho1 -27.6(16) . . . 2_666 ?
C60 C65 C66 Ho1 149.3(11) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.108
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1239_0m
_database_code_depnum_ccdc_archive 'CCDC 1445072'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H88 Er2 N18 O17'
_chemical_formula_weight         2532.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6968(15)
_cell_length_b                   14.3565(17)
_cell_length_c                   16.2082(17)
_cell_angle_alpha                79.075(2)
_cell_angle_beta                 77.696(2)
_cell_angle_gamma                65.666(2)
_cell_volume                     2818.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2992
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      21.79

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1278
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14341
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9855
_reflns_number_gt                7596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9855
_refine_ls_number_parameters     772
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.96992(2) -0.00854(2) 0.137530(16) 0.03305(10) Uani 1 1 d . . .
N1 N 1.2589(5) 0.3487(5) 0.1607(4) 0.0698(18) Uani 1 1 d . . .
N2 N 0.9157(4) 0.3486(4) 0.3510(3) 0.0391(12) Uani 1 1 d . . .
N3 N 0.7449(6) 0.3706(5) 0.6557(4) 0.0655(18) Uani 1 1 d . . .
N4 N 0.9555(4) 0.0169(4) 0.7317(3) 0.0397(12) Uani 1 1 d . . .
N5 N 0.7433(4) 0.0946(4) 0.4916(3) 0.0391(12) Uani 1 1 d . . .
N6 N 0.4072(5) 0.3541(5) 0.3736(5) 0.075(2) Uani 1 1 d . . .
N7 N 0.3794(6) 0.0626(6) 0.3994(4) 0.081(2) Uani 1 1 d . . .
N8 N 0.5495(4) 0.0497(4) 0.0925(3) 0.0453(13) Uani 1 1 d . . .
N9 N 0.5019(6) 0.2740(5) -0.1844(5) 0.0712(19) Uani 1 1 d . . .
O1 O 0.8215(3) 0.1293(3) 0.0792(2) 0.0430(10) Uani 1 1 d . . .
O2 O 0.8425(3) 0.1401(3) 0.2071(2) 0.0389(10) Uani 1 1 d . . .
O3 O 0.8393(3) -0.0623(3) 0.2265(2) 0.0441(11) Uani 1 1 d . . .
O4 O 1.0013(3) -0.1827(3) 0.2051(3) 0.0437(10) Uani 1 1 d . . .
O5 O 0.9471(3) -0.0706(3) 0.0270(2) 0.0408(10) Uani 1 1 d . . .
O6 O 0.9629(3) -0.1245(3) -0.0944(2) 0.0422(10) Uani 1 1 d . . .
C1 C 1.2137(6) 0.3023(6) 0.1258(5) 0.060(2) Uani 1 1 d . . .
H1 H 1.2516 0.2722 0.0765 0.072 Uiso 1 1 calc R . .
C2 C 1.1147(5) 0.2960(5) 0.1580(4) 0.0502(17) Uani 1 1 d . . .
H2 H 1.0871 0.2634 0.1301 0.060 Uiso 1 1 calc R . .
C3 C 1.0567(5) 0.3386(5) 0.2322(4) 0.0407(15) Uani 1 1 d . . .
C4 C 1.1048(6) 0.3841(6) 0.2694(5) 0.0593(19) Uani 1 1 d . . .
H4 H 1.0701 0.4127 0.3198 0.071 Uiso 1 1 calc R . .
C5 C 1.2039(6) 0.3876(6) 0.2326(6) 0.072(2) Uani 1 1 d . . .
H5 H 1.2339 0.4189 0.2595 0.086 Uiso 1 1 calc R . .
C6 C 0.9473(5) 0.3395(4) 0.2670(4) 0.0383(14) Uani 1 1 d . . .
C7 C 0.8796(5) 0.3361(4) 0.2165(4) 0.0418(15) Uani 1 1 d . . .
H7 H 0.9048 0.3271 0.1594 0.050 Uiso 1 1 calc R . .
C8 C 0.7739(5) 0.3460(4) 0.2504(4) 0.0339(13) Uani 1 1 d . . .
C9 C 0.7440(5) 0.3547(4) 0.3370(4) 0.0387(14) Uani 1 1 d . . .
H9 H 0.6745 0.3606 0.3629 0.046 Uiso 1 1 calc R . .
C10 C 0.8155(5) 0.3549(5) 0.3850(4) 0.0408(15) Uani 1 1 d . . .
C11 C 0.6676(7) 0.3834(6) 0.6103(4) 0.064(2) Uani 1 1 d . . .
H11 H 0.5984 0.3934 0.6393 0.077 Uiso 1 1 calc R . .
C12 C 0.6850(6) 0.3825(5) 0.5236(4) 0.0511(17) Uani 1 1 d . . .
H12 H 0.6279 0.3941 0.4953 0.061 Uiso 1 1 calc R . .
C13 C 0.7886(6) 0.3640(5) 0.4785(4) 0.0447(16) Uani 1 1 d . . .
C14 C 0.8693(6) 0.3508(6) 0.5245(4) 0.060(2) Uani 1 1 d . . .
H14 H 0.9398 0.3389 0.4974 0.071 Uiso 1 1 calc R . .
C15 C 0.8425(7) 0.3558(6) 0.6122(5) 0.068(2) Uani 1 1 d . . .
H15 H 0.8968 0.3481 0.6420 0.082 Uiso 1 1 calc R . .
C16 C 0.6939(5) 0.3547(4) 0.1965(4) 0.0391(14) Uani 1 1 d . . .
C17 C 0.5997(5) 0.4472(5) 0.1958(4) 0.0525(18) Uani 1 1 d . . .
H17 H 0.5905 0.4967 0.2295 0.063 Uiso 1 1 calc R . .
C18 C 0.5220(6) 0.4657(6) 0.1472(5) 0.061(2) Uani 1 1 d . . .
H18 H 0.4595 0.5256 0.1504 0.073 Uiso 1 1 calc R . .
C19 C 0.5356(6) 0.3972(6) 0.0942(5) 0.064(2) Uani 1 1 d . . .
H19 H 0.4843 0.4114 0.0591 0.077 Uiso 1 1 calc R . .
C20 C 0.6265(6) 0.3058(5) 0.0927(4) 0.0540(18) Uani 1 1 d . . .
H20 H 0.6344 0.2584 0.0573 0.065 Uiso 1 1 calc R . .
C21 C 0.7063(5) 0.2831(5) 0.1427(4) 0.0377(14) Uani 1 1 d . . .
C22 C 0.7957(5) 0.1788(4) 0.1430(4) 0.0322(13) Uani 1 1 d . . .
C23 C 0.9895(8) -0.0662(6) 0.6942(6) 0.108(4) Uani 1 1 d . . .
H23 H 1.0433 -0.1251 0.7157 0.130 Uiso 1 1 calc R . .
C24 C 0.9496(8) -0.0712(6) 0.6238(6) 0.105(4) Uani 1 1 d . . .
H24 H 0.9769 -0.1328 0.6000 0.126 Uiso 1 1 calc R . .
C25 C 0.8716(5) 0.0120(4) 0.5895(4) 0.0364(14) Uani 1 1 d . . .
C26 C 0.8387(6) 0.0986(5) 0.6275(4) 0.059(2) Uani 1 1 d . . .
H26 H 0.7869 0.1593 0.6059 0.071 Uiso 1 1 calc R . .
C27 C 0.8812(6) 0.0981(5) 0.6979(4) 0.062(2) Uani 1 1 d . . .
H27 H 0.8554 0.1589 0.7226 0.074 Uiso 1 1 calc R . .
C28 C 0.8230(5) 0.0065(4) 0.5186(4) 0.0362(14) Uani 1 1 d . . .
C29 C 0.8543(5) -0.0836(5) 0.4842(3) 0.0385(15) Uani 1 1 d . . .
H29 H 0.9105 -0.1419 0.5036 0.046 Uiso 1 1 calc R . .
C30 C 0.8033(5) -0.0888(4) 0.4211(3) 0.0356(14) Uani 1 1 d . . .
C31 C 0.7230(5) 0.0026(4) 0.3921(4) 0.0345(13) Uani 1 1 d . . .
H31 H 0.6892 0.0039 0.3476 0.041 Uiso 1 1 calc R . .
C32 C 0.6939(5) 0.0909(4) 0.4291(3) 0.0351(14) Uani 1 1 d . . .
C33 C 0.4669(6) 0.2900(6) 0.3171(5) 0.062(2) Uani 1 1 d . . .
H33 H 0.4435 0.3022 0.2648 0.075 Uiso 1 1 calc R . .
C34 C 0.5633(5) 0.2044(5) 0.3298(4) 0.0484(17) Uani 1 1 d . . .
H34 H 0.6022 0.1624 0.2870 0.058 Uiso 1 1 calc R . .
C35 C 0.5989(5) 0.1841(5) 0.4073(4) 0.0405(15) Uani 1 1 d . . .
C36 C 0.5369(5) 0.2529(5) 0.4670(4) 0.0512(17) Uani 1 1 d . . .
H36 H 0.5580 0.2442 0.5197 0.061 Uiso 1 1 calc R . .
C37 C 0.4439(6) 0.3341(6) 0.4463(6) 0.069(2) Uani 1 1 d . . .
H37 H 0.4038 0.3785 0.4873 0.082 Uiso 1 1 calc R . .
C38 C 0.8252(5) -0.1921(4) 0.3961(4) 0.0344(13) Uani 1 1 d . . .
C39 C 0.7997(5) -0.2623(5) 0.4594(4) 0.0504(17) Uani 1 1 d . . .
H39 H 0.7666 -0.2423 0.5131 0.060 Uiso 1 1 calc R . .
C40 C 0.8223(6) -0.3597(5) 0.4442(5) 0.062(2) Uani 1 1 d . . .
H40 H 0.8051 -0.4056 0.4875 0.074 Uiso 1 1 calc R . .
C41 C 0.8707(6) -0.3903(5) 0.3648(5) 0.0563(19) Uani 1 1 d . . .
H41 H 0.8847 -0.4564 0.3542 0.068 Uiso 1 1 calc R . .
C42 C 0.8984(5) -0.3231(5) 0.3012(4) 0.0495(17) Uani 1 1 d . . .
H42 H 0.9334 -0.3450 0.2483 0.059 Uiso 1 1 calc R . .
C43 C 0.8743(5) -0.2218(4) 0.3154(3) 0.0343(13) Uani 1 1 d . . .
C44 C 0.9067(5) -0.1521(5) 0.2451(3) 0.0358(14) Uani 1 1 d . . .
C45 C 0.4695(7) -0.0201(7) 0.3945(5) 0.068(2) Uani 1 1 d . . .
H45 H 0.4911 -0.0587 0.4452 0.081 Uiso 1 1 calc R . .
C46 C 0.5344(6) -0.0540(6) 0.3194(4) 0.0536(18) Uani 1 1 d . . .
H46 H 0.5963 -0.1144 0.3203 0.064 Uiso 1 1 calc R . .
C47 C 0.5063(5) 0.0030(5) 0.2430(4) 0.0445(16) Uani 1 1 d . . .
C48 C 0.4111(6) 0.0899(6) 0.2470(5) 0.068(2) Uani 1 1 d . . .
H48 H 0.3879 0.1307 0.1975 0.081 Uiso 1 1 calc R . .
C49 C 0.3516(7) 0.1150(7) 0.3249(6) 0.078(3) Uani 1 1 d . . .
H49 H 0.2870 0.1728 0.3260 0.093 Uiso 1 1 calc R . .
C50 C 0.5758(5) -0.0234(5) 0.1591(4) 0.0424(15) Uani 1 1 d . . .
C51 C 0.6664(5) -0.1149(5) 0.1516(4) 0.0410(15) Uani 1 1 d . . .
H51 H 0.6831 -0.1633 0.1989 0.049 Uiso 1 1 calc R . .
C52 C 0.7314(5) -0.1339(5) 0.0745(4) 0.0367(14) Uani 1 1 d . . .
C53 C 0.7034(5) -0.0593(5) 0.0052(4) 0.0390(15) Uani 1 1 d . . .
H53 H 0.7455 -0.0699 -0.0480 0.047 Uiso 1 1 calc R . .
C54 C 0.6116(5) 0.0315(5) 0.0163(4) 0.0418(15) Uani 1 1 d . . .
C55 C 0.5796(7) 0.1833(6) -0.1998(5) 0.065(2) Uani 1 1 d . . .
H55 H 0.6095 0.1733 -0.2562 0.078 Uiso 1 1 calc R . .
C56 C 0.6197(6) 0.1023(6) -0.1383(4) 0.0563(19) Uani 1 1 d . . .
H56 H 0.6751 0.0410 -0.1536 0.068 Uiso 1 1 calc R . .
C57 C 0.5765(5) 0.1137(5) -0.0536(4) 0.0433(16) Uani 1 1 d . . .
C58 C 0.4969(6) 0.2095(5) -0.0378(5) 0.0556(19) Uani 1 1 d . . .
H58 H 0.4658 0.2224 0.0178 0.067 Uiso 1 1 calc R . .
C59 C 0.4639(6) 0.2850(6) -0.1031(5) 0.067(2) Uani 1 1 d . . .
H59 H 0.4111 0.3484 -0.0896 0.080 Uiso 1 1 calc R . .
C60 C 0.8307(5) -0.2306(4) 0.0680(4) 0.0349(14) Uani 1 1 d . . .
C61 C 0.8241(6) -0.3246(5) 0.1043(4) 0.0469(16) Uani 1 1 d . . .
H61 H 0.7573 -0.3256 0.1311 0.056 Uiso 1 1 calc R . .
C62 C 0.9128(7) -0.4150(5) 0.1016(4) 0.0559(19) Uani 1 1 d . . .
H62 H 0.9057 -0.4769 0.1241 0.067 Uiso 1 1 calc R . .
C63 C 1.0133(6) -0.4141(5) 0.0654(4) 0.0530(18) Uani 1 1 d . . .
H63 H 1.0747 -0.4749 0.0661 0.064 Uiso 1 1 calc R . .
C64 C 1.0223(5) -0.3230(5) 0.0285(4) 0.0441(16) Uani 1 1 d . . .
H64 H 1.0897 -0.3231 0.0025 0.053 Uiso 1 1 calc R . .
C65 C 0.9322(5) -0.2309(4) 0.0293(3) 0.0340(14) Uani 1 1 d . . .
C66 C 0.9474(4) -0.1359(4) -0.0148(3) 0.0314(13) Uani 1 1 d . . .
O7 O 1.1539(3) -0.1100(3) 0.0910(3) 0.0449(11) Uani 1 1 d D . .
H7A H 1.177(5) -0.123(5) 0.0397(18) 0.054 Uiso 1 1 d D . .
H7B H 1.198(4) -0.164(3) 0.115(4) 0.054 Uiso 1 1 d D . .
O8 O 0.2296(5) 0.6858(4) 0.1663(3) 0.0873(19) Uani 1 1 d . . .
O9 O 0.3996(10) 0.3685(9) 0.6672(7) 0.087(4) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O5 2.275(4) . ?
Er1 O3 2.344(4) . ?
Er1 O7 2.371(4) . ?
Er1 O6 2.378(4) 2_755 ?
Er1 O1 2.396(4) . ?
Er1 O2 2.424(4) . ?
Er1 O4 2.432(4) . ?
Er1 N4 2.506(5) 2_756 ?
Er1 O5 2.884(4) 2_755 ?
Er1 C66 2.992(6) 2_755 ?
N1 C5 1.327(10) . ?
N1 C1 1.333(9) . ?
N2 C10 1.339(8) . ?
N2 C6 1.351(7) . ?
N3 C15 1.323(10) . ?
N3 C11 1.347(10) . ?
N4 C23 1.306(8) . ?
N4 C27 1.309(8) . ?
N4 Er1 2.506(5) 2_756 ?
N5 C32 1.353(7) . ?
N5 C28 1.356(7) . ?
N6 C37 1.315(10) . ?
N6 C33 1.319(10) . ?
N7 C45 1.313(10) . ?
N7 C49 1.336(10) . ?
N8 C54 1.345(8) . ?
N8 C50 1.350(7) . ?
N9 C59 1.324(10) . ?
N9 C55 1.326(10) . ?
O1 C22 1.270(6) . ?
O2 C22 1.254(6) . ?
O3 C44 1.263(7) . ?
O4 C44 1.254(7) . ?
O5 C66 1.254(6) . ?
O5 Er1 2.884(4) 2_755 ?
O6 C66 1.252(6) . ?
O6 Er1 2.378(4) 2_755 ?
C1 C2 1.379(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(9) . ?
C3 C6 1.479(8) . ?
C4 C5 1.378(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.382(8) . ?
C7 C8 1.392(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(8) . ?
C8 C16 1.496(8) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9300 . ?
C10 C13 1.499(8) . ?
C11 C12 1.376(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(9) . ?
C14 C15 1.399(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.406(8) . ?
C16 C17 1.420(8) . ?
C17 C18 1.368(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.493(8) . ?
C23 C24 1.391(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.351(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.356(8) . ?
C25 C28 1.475(8) . ?
C26 C27 1.384(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.371(8) . ?
C29 C30 1.385(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(8) . ?
C30 C38 1.503(8) . ?
C31 C32 1.376(8) . ?
C31 H31 0.9300 . ?
C32 C35 1.480(8) . ?
C33 C34 1.406(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(9) . ?
C36 C37 1.379(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.391(8) . ?
C38 C43 1.396(8) . ?
C39 C40 1.361(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.405(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.488(8) . ?
C45 C46 1.385(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(9) . ?
C47 C50 1.498(9) . ?
C48 C49 1.372(10) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.390(8) . ?
C51 C52 1.373(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.394(8) . ?
C52 C60 1.492(8) . ?
C53 C54 1.398(8) . ?
C53 H53 0.9300 . ?
C54 C57 1.472(8) . ?
C55 C56 1.384(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.385(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.387(9) . ?
C58 C59 1.366(9) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C65 1.397(8) . ?
C60 C61 1.397(8) . ?
C61 C62 1.364(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.380(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.374(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.388(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.488(8) . ?
C66 Er1 2.992(6) 2_755 ?
O7 H7A 0.85(2) . ?
O7 H7B 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O3 89.75(15) . . ?
O5 Er1 O7 81.13(15) . . ?
O3 Er1 O7 128.05(15) . . ?
O5 Er1 O6 113.49(13) . 2_755 ?
O3 Er1 O6 146.67(14) . 2_755 ?
O7 Er1 O6 80.90(15) . 2_755 ?
O5 Er1 O1 75.29(13) . . ?
O3 Er1 O1 86.45(14) . . ?
O7 Er1 O1 138.01(14) . . ?
O6 Er1 O1 77.48(14) 2_755 . ?
O5 Er1 O2 127.20(14) . . ?
O3 Er1 O2 74.32(14) . . ?
O7 Er1 O2 147.05(16) . . ?
O6 Er1 O2 72.59(14) 2_755 . ?
O1 Er1 O2 54.17(13) . . ?
O5 Er1 O4 82.49(14) . . ?
O3 Er1 O4 54.40(14) . . ?
O7 Er1 O4 73.68(15) . . ?
O6 Er1 O4 147.53(15) 2_755 . ?
O1 Er1 O4 134.96(15) . . ?
O2 Er1 O4 121.41(13) . . ?
O5 Er1 N4 156.29(15) . 2_756 ?
O3 Er1 N4 87.54(16) . 2_756 ?
O7 Er1 N4 82.06(15) . 2_756 ?
O6 Er1 N4 80.02(15) 2_755 2_756 ?
O1 Er1 N4 127.97(14) . 2_756 ?
O2 Er1 N4 74.48(14) . 2_756 ?
O4 Er1 N4 76.80(15) . 2_756 ?
O5 Er1 O5 66.14(15) . 2_755 ?
O3 Er1 O5 150.62(13) . 2_755 ?
O7 Er1 O5 66.97(13) . 2_755 ?
O6 Er1 O5 47.88(12) 2_755 2_755 ?
O1 Er1 O5 71.81(13) . 2_755 ?
O2 Er1 O5 106.23(12) . 2_755 ?
O4 Er1 O5 132.32(12) . 2_755 ?
N4 Er1 O5 121.33(14) 2_756 2_755 ?
O5 Er1 C66 89.90(15) . 2_755 ?
O3 Er1 C66 156.29(15) . 2_755 ?
O7 Er1 C66 75.23(15) . 2_755 ?
O6 Er1 C66 23.60(13) 2_755 2_755 ?
O1 Er1 C66 70.56(15) . 2_755 ?
O2 Er1 C66 87.14(14) . 2_755 ?
O4 Er1 C66 148.77(14) . 2_755 ?
N4 Er1 C66 101.83(16) 2_756 2_755 ?
O5 Er1 C66 24.57(12) 2_755 2_755 ?
C5 N1 C1 115.8(7) . . ?
C10 N2 C6 118.2(5) . . ?
C15 N3 C11 116.2(6) . . ?
C23 N4 C27 115.7(6) . . ?
C23 N4 Er1 118.9(4) . 2_756 ?
C27 N4 Er1 125.4(4) . 2_756 ?
C32 N5 C28 117.5(5) . . ?
C37 N6 C33 115.3(7) . . ?
C45 N7 C49 115.3(7) . . ?
C54 N8 C50 118.5(5) . . ?
C59 N9 C55 115.2(6) . . ?
C22 O1 Er1 92.8(3) . . ?
C22 O2 Er1 91.9(3) . . ?
C44 O3 Er1 94.0(4) . . ?
C44 O4 Er1 90.1(3) . . ?
C66 O5 Er1 157.8(4) . . ?
C66 O5 Er1 82.5(3) . 2_755 ?
Er1 O5 Er1 113.86(15) . 2_755 ?
C66 O6 Er1 106.9(4) . 2_755 ?
N1 C1 C2 124.4(7) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 119.5(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 116.0(6) . . ?
C4 C3 C6 122.0(6) . . ?
C2 C3 C6 121.9(6) . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 123.6(8) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 121.9(6) . . ?
N2 C6 C3 115.7(5) . . ?
C7 C6 C3 122.3(6) . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 116.2(5) . . ?
C9 C8 C16 121.3(5) . . ?
C7 C8 C16 122.4(5) . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C10 C9 122.1(6) . . ?
N2 C10 C13 114.1(5) . . ?
C9 C10 C13 123.8(6) . . ?
N3 C11 C12 124.0(7) . . ?
N3 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 117.2(6) . . ?
C14 C13 C10 120.1(6) . . ?
C12 C13 C10 122.6(6) . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 124.3(7) . . ?
N3 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C21 C16 C17 117.2(6) . . ?
C21 C16 C8 126.2(5) . . ?
C17 C16 C8 116.4(6) . . ?
C18 C17 C16 122.1(6) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.5(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 121.9(7) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.0(6) . . ?
C20 C21 C22 117.9(6) . . ?
C16 C21 C22 122.9(5) . . ?
O2 C22 O1 120.8(5) . . ?
O2 C22 C21 119.5(5) . . ?
O1 C22 C21 119.7(5) . . ?
N4 C23 C24 123.6(7) . . ?
N4 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 115.1(6) . . ?
C24 C25 C28 121.8(6) . . ?
C26 C25 C28 123.0(5) . . ?
C25 C26 C27 120.9(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N4 C27 C26 123.7(6) . . ?
N4 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
N5 C28 C29 122.2(5) . . ?
N5 C28 C25 116.0(5) . . ?
C29 C28 C25 121.7(5) . . ?
C28 C29 C30 120.9(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 116.7(5) . . ?
C29 C30 C38 119.4(5) . . ?
C31 C30 C38 123.4(5) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N5 C32 C31 122.5(5) . . ?
N5 C32 C35 116.7(5) . . ?
C31 C32 C35 120.6(5) . . ?
N6 C33 C34 125.0(7) . . ?
N6 C33 H33 117.5 . . ?
C34 C33 H33 117.5 . . ?
C35 C34 C33 118.5(7) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 116.8(6) . . ?
C34 C35 C32 122.2(6) . . ?
C36 C35 C32 120.9(6) . . ?
C37 C36 C35 118.9(7) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N6 C37 C36 125.6(8) . . ?
N6 C37 H37 117.2 . . ?
C36 C37 H37 117.2 . . ?
C39 C38 C43 119.4(6) . . ?
C39 C38 C30 116.9(5) . . ?
C43 C38 C30 123.6(5) . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.1(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 118.5(5) . . ?
C38 C43 C44 122.5(5) . . ?
C42 C43 C44 118.9(5) . . ?
O4 C44 O3 120.4(5) . . ?
O4 C44 C43 119.7(5) . . ?
O3 C44 C43 120.0(6) . . ?
N7 C45 C46 124.7(8) . . ?
N7 C45 H45 117.7 . . ?
C46 C45 H45 117.7 . . ?
C47 C46 C45 119.2(7) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 116.8(6) . . ?
C46 C47 C50 122.9(6) . . ?
C48 C47 C50 120.3(6) . . ?
C49 C48 C47 119.1(7) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
N7 C49 C48 124.9(8) . . ?
N7 C49 H49 117.6 . . ?
C48 C49 H49 117.6 . . ?
N8 C50 C51 122.0(6) . . ?
N8 C50 C47 116.0(6) . . ?
C51 C50 C47 121.9(6) . . ?
C52 C51 C50 120.2(5) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 118.0(6) . . ?
C51 C52 C60 119.6(5) . . ?
C53 C52 C60 122.4(5) . . ?
C52 C53 C54 119.6(5) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
N8 C54 C53 121.7(5) . . ?
N8 C54 C57 115.4(6) . . ?
C53 C54 C57 122.9(6) . . ?
N9 C55 C56 124.9(7) . . ?
N9 C55 H55 117.5 . . ?
C56 C55 H55 117.5 . . ?
C55 C56 C57 119.3(7) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 115.5(6) . . ?
C56 C57 C54 123.5(6) . . ?
C58 C57 C54 121.0(6) . . ?
C59 C58 C57 120.7(7) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
N9 C59 C58 124.4(8) . . ?
N9 C59 H59 117.8 . . ?
C58 C59 H59 117.8 . . ?
C65 C60 C61 118.0(6) . . ?
C65 C60 C52 122.4(5) . . ?
C61 C60 C52 119.6(5) . . ?
C62 C61 C60 121.9(6) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C61 C62 C63 119.6(6) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 119.8(6) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C60 119.6(5) . . ?
C64 C65 C66 118.0(5) . . ?
C60 C65 C66 122.4(5) . . ?
O6 C66 O5 121.3(5) . . ?
O6 C66 C65 118.1(5) . . ?
O5 C66 C65 120.6(5) . . ?
O6 C66 Er1 49.5(3) . 2_755 ?
O5 C66 Er1 72.9(3) . 2_755 ?
C65 C66 Er1 162.4(4) . 2_755 ?
Er1 O7 H7A 122(4) . . ?
Er1 O7 H7B 131(4) . . ?
H7A O7 H7B 98(6) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.111
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw2005_0m
_database_code_depnum_ccdc_archive 'CCDC 1445073'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H88 N18 O17 Yb2'
_chemical_formula_weight         2544.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6997(17)
_cell_length_b                   14.3367(18)
_cell_length_c                   16.203(2)
_cell_angle_alpha                79.004(2)
_cell_angle_beta                 77.826(2)
_cell_angle_gamma                65.631(2)
_cell_volume                     2814.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3771
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      22.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1282
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14110
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9806
_reflns_number_gt                8022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9806
_refine_ls_number_parameters     772
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.032471(17) 0.508285(15) 0.360121(13) 0.03048(8) Uani 1 1 d . . .
N1 N -0.4984(5) 0.7739(4) 0.3160(4) 0.0720(16) Uani 1 1 d . . .
N2 N -0.4505(3) 0.5489(3) 0.5927(3) 0.0431(11) Uani 1 1 d . . .
N3 N -0.6190(5) 0.5610(5) 0.8989(4) 0.0783(17) Uani 1 1 d . . .
N4 N -0.2590(4) 0.1537(4) 0.3410(4) 0.0695(15) Uani 1 1 d . . .
N5 N 0.0834(3) 0.1524(3) 0.1503(3) 0.0380(10) Uani 1 1 d . . .
N6 N 0.2553(5) 0.1301(4) -0.1554(3) 0.0631(14) Uani 1 1 d . . .
N7 N 0.0447(4) 0.4833(3) -0.2322(3) 0.0407(11) Uani 1 1 d . . .
N8 N 0.2580(3) 0.4052(3) 0.0081(3) 0.0351(10) Uani 1 1 d . . .
N9 N 0.5920(4) 0.1453(4) 0.1266(4) 0.0713(16) Uani 1 1 d . . .
O1 O -0.0344(3) 0.3780(2) 0.4081(2) 0.0408(8) Uani 1 1 d . . .
O2 O -0.0555(3) 0.4300(2) 0.5321(2) 0.0414(9) Uani 1 1 d . . .
O3 O 0.1572(3) 0.3600(2) 0.2933(2) 0.0363(8) Uani 1 1 d . . .
O4 O 0.1787(3) 0.3718(2) 0.4198(2) 0.0408(8) Uani 1 1 d . . .
O5 O 0.1614(3) 0.5616(3) 0.2717(2) 0.0417(8) Uani 1 1 d . . .
O6 O -0.0007(3) 0.6820(2) 0.2927(2) 0.0418(8) Uani 1 1 d . . .
C1 C -0.4189(6) 0.6829(5) 0.3003(4) 0.0678(18) Uani 1 1 d . . .
H1 H -0.3880 0.6735 0.2440 0.081 Uiso 1 1 calc R . .
C2 C -0.3796(5) 0.6020(5) 0.3622(4) 0.0561(16) Uani 1 1 d . . .
H2 H -0.3243 0.5402 0.3476 0.067 Uiso 1 1 calc R . .
C3 C -0.4242(4) 0.6145(4) 0.4464(4) 0.0429(13) Uani 1 1 d . . .
C4 C -0.5053(4) 0.7098(4) 0.4637(4) 0.0509(15) Uani 1 1 d . . .
H4 H -0.5372 0.7220 0.5193 0.061 Uiso 1 1 calc R . .
C5 C -0.5373(5) 0.7850(5) 0.3979(5) 0.0673(19) Uani 1 1 d . . .
H5 H -0.5900 0.8487 0.4110 0.081 Uiso 1 1 calc R . .
C6 C -0.3873(4) 0.5303(4) 0.5169(3) 0.0377(12) Uani 1 1 d . . .
C7 C -0.2957(4) 0.4406(4) 0.5054(3) 0.0392(12) Uani 1 1 d . . .
H7 H -0.2541 0.4306 0.4520 0.047 Uiso 1 1 calc R . .
C8 C -0.2668(4) 0.3662(4) 0.5740(3) 0.0365(12) Uani 1 1 d . . .
C9 C -0.3325(4) 0.3843(4) 0.6517(3) 0.0392(12) Uani 1 1 d . . .
H9 H -0.3162 0.3351 0.6988 0.047 Uiso 1 1 calc R . .
C10 C -0.4229(4) 0.4762(4) 0.6592(3) 0.0387(12) Uani 1 1 d . . .
C11 C -0.5282(6) 0.4776(5) 0.8950(4) 0.0640(17) Uani 1 1 d . . .
H11 H -0.5063 0.4390 0.9458 0.077 Uiso 1 1 calc R . .
C12 C -0.4637(5) 0.4445(5) 0.8191(4) 0.0538(15) Uani 1 1 d . . .
H12 H -0.4014 0.3844 0.8196 0.065 Uiso 1 1 calc R . .
C13 C -0.4931(4) 0.5021(4) 0.7425(3) 0.0440(13) Uani 1 1 d . . .
C14 C -0.5875(5) 0.5888(5) 0.7466(4) 0.0690(19) Uani 1 1 d . . .
H14 H -0.6112 0.6300 0.6972 0.083 Uiso 1 1 calc R . .
C15 C -0.6468(6) 0.6137(6) 0.8257(5) 0.082(2) Uani 1 1 d . . .
H15 H -0.7110 0.6720 0.8271 0.098 Uiso 1 1 calc R . .
C16 C -0.1692(4) 0.2691(3) 0.5687(3) 0.0329(11) Uani 1 1 d . . .
C17 C -0.1756(5) 0.1744(4) 0.6037(3) 0.0445(13) Uani 1 1 d . . .
H17 H -0.2423 0.1721 0.6290 0.053 Uiso 1 1 calc R . .
C18 C -0.0841(5) 0.0843(4) 0.6011(4) 0.0534(15) Uani 1 1 d . . .
H18 H -0.0901 0.0220 0.6244 0.064 Uiso 1 1 calc R . .
C19 C 0.0156(5) 0.0851(4) 0.5645(4) 0.0509(15) Uani 1 1 d . . .
H19 H 0.0768 0.0240 0.5639 0.061 Uiso 1 1 calc R . .
C20 C 0.0240(4) 0.1770(4) 0.5287(3) 0.0422(13) Uani 1 1 d . . .
H20 H 0.0913 0.1778 0.5034 0.051 Uiso 1 1 calc R . .
C21 C -0.0673(4) 0.2688(3) 0.5301(3) 0.0303(11) Uani 1 1 d . . .
C22 C -0.0523(3) 0.3662(3) 0.4881(3) 0.0299(11) Uani 1 1 d . . .
C23 C -0.2132(5) 0.2001(5) 0.3739(4) 0.0619(17) Uani 1 1 d . . .
H23 H -0.2507 0.2309 0.4229 0.074 Uiso 1 1 calc R . .
C24 C -0.1153(4) 0.2067(4) 0.3420(3) 0.0483(14) Uani 1 1 d . . .
H24 H -0.0884 0.2407 0.3692 0.058 Uiso 1 1 calc R . .
C25 C -0.0567(4) 0.1626(4) 0.2690(3) 0.0385(12) Uani 1 1 d . . .
C26 C -0.1039(5) 0.1157(4) 0.2313(4) 0.0557(16) Uani 1 1 d . . .
H26 H -0.0692 0.0862 0.1812 0.067 Uiso 1 1 calc R . .
C27 C -0.2040(5) 0.1134(5) 0.2697(5) 0.0677(19) Uani 1 1 d . . .
H27 H -0.2344 0.0816 0.2437 0.081 Uiso 1 1 calc R . .
C28 C 0.0526(4) 0.1610(3) 0.2333(3) 0.0353(12) Uani 1 1 d . . .
C29 C 0.1211(4) 0.1648(3) 0.2845(3) 0.0371(12) Uani 1 1 d . . .
H29 H 0.0965 0.1737 0.3416 0.045 Uiso 1 1 calc R . .
C30 C 0.2265(4) 0.1550(3) 0.2495(3) 0.0340(11) Uani 1 1 d . . .
C31 C 0.2573(4) 0.1456(4) 0.1640(3) 0.0385(12) Uani 1 1 d . . .
H31 H 0.3267 0.1396 0.1384 0.046 Uiso 1 1 calc R . .
C32 C 0.1838(4) 0.1450(3) 0.1154(3) 0.0365(12) Uani 1 1 d . . .
C33 C 0.3322(5) 0.1159(5) -0.1106(4) 0.0610(17) Uani 1 1 d . . .
H33 H 0.4019 0.1039 -0.1393 0.073 Uiso 1 1 calc R . .
C34 C 0.3143(5) 0.1178(4) -0.0236(4) 0.0508(14) Uani 1 1 d . . .
H34 H 0.3716 0.1061 0.0046 0.061 Uiso 1 1 calc R . .
C35 C 0.2122(4) 0.1369(4) 0.0218(3) 0.0406(13) Uani 1 1 d . . .
C36 C 0.1322(5) 0.1492(5) -0.0243(4) 0.0576(16) Uani 1 1 d . . .
H36 H 0.0621 0.1599 0.0029 0.069 Uiso 1 1 calc R . .
C37 C 0.1582(6) 0.1453(5) -0.1118(4) 0.0649(18) Uani 1 1 d . . .
H37 H 0.1033 0.1540 -0.1416 0.078 Uiso 1 1 calc R . .
C38 C 0.3062(4) 0.1453(3) 0.3038(3) 0.0328(11) Uani 1 1 d . . .
C39 C 0.4007(4) 0.0538(4) 0.3036(4) 0.0477(14) Uani 1 1 d . . .
H39 H 0.4108 0.0049 0.2689 0.057 Uiso 1 1 calc R . .
C40 C 0.4782(5) 0.0351(4) 0.3534(4) 0.0577(16) Uani 1 1 d . . .
H40 H 0.5401 -0.0254 0.3511 0.069 Uiso 1 1 calc R . .
C41 C 0.4651(5) 0.1037(5) 0.4054(4) 0.0648(18) Uani 1 1 d . . .
H41 H 0.5172 0.0898 0.4396 0.078 Uiso 1 1 calc R . .
C42 C 0.3741(5) 0.1949(4) 0.4080(4) 0.0529(15) Uani 1 1 d . . .
H42 H 0.3658 0.2419 0.4439 0.064 Uiso 1 1 calc R . .
C43 C 0.2946(4) 0.2168(4) 0.3574(3) 0.0351(11) Uani 1 1 d . . .
C44 C 0.2049(4) 0.3213(4) 0.3566(3) 0.0327(11) Uani 1 1 d . . .
C45 C 0.0104(7) 0.5651(5) -0.1935(5) 0.115(4) Uani 1 1 d . . .
H45 H -0.0444 0.6238 -0.2146 0.138 Uiso 1 1 calc R . .
C46 C 0.0489(7) 0.5716(5) -0.1237(5) 0.115(4) Uani 1 1 d . . .
H46 H 0.0199 0.6328 -0.0991 0.139 Uiso 1 1 calc R . .
C47 C 0.1298(4) 0.4878(4) -0.0906(3) 0.0361(12) Uani 1 1 d . . .
C48 C 0.1635(5) 0.4028(4) -0.1298(4) 0.0594(17) Uani 1 1 d . . .
H48 H 0.2178 0.3427 -0.1099 0.071 Uiso 1 1 calc R . .
C49 C 0.1189(5) 0.4029(4) -0.1992(4) 0.0585(17) Uani 1 1 d . . .
H49 H 0.1438 0.3418 -0.2233 0.070 Uiso 1 1 calc R . .
C50 C 0.1781(4) 0.4927(3) -0.0185(3) 0.0327(11) Uani 1 1 d . . .
C51 C 0.1473(4) 0.5847(4) 0.0143(3) 0.0365(12) Uani 1 1 d . . .
H51 H 0.0919 0.6434 -0.0061 0.044 Uiso 1 1 calc R . .
C52 C 0.1985(4) 0.5899(3) 0.0772(3) 0.0326(11) Uani 1 1 d . . .
C53 C 0.2778(4) 0.4984(3) 0.1073(3) 0.0343(11) Uani 1 1 d . . .
H53 H 0.3112 0.4970 0.1521 0.041 Uiso 1 1 calc R . .
C54 C 0.3067(4) 0.4090(4) 0.0699(3) 0.0335(11) Uani 1 1 d . . .
C55 C 0.5545(5) 0.1665(5) 0.0531(5) 0.0666(18) Uani 1 1 d . . .
H55 H 0.5938 0.1220 0.0122 0.080 Uiso 1 1 calc R . .
C56 C 0.4631(4) 0.2484(4) 0.0326(4) 0.0510(15) Uani 1 1 d . . .
H56 H 0.4427 0.2587 -0.0207 0.061 Uiso 1 1 calc R . .
C57 C 0.4015(4) 0.3154(4) 0.0921(3) 0.0366(12) Uani 1 1 d . . .
C58 C 0.4372(4) 0.2954(4) 0.1691(4) 0.0464(14) Uani 1 1 d . . .
H58 H 0.3985 0.3378 0.2116 0.056 Uiso 1 1 calc R . .
C59 C 0.5333(5) 0.2098(5) 0.1826(4) 0.0626(18) Uani 1 1 d . . .
H59 H 0.5569 0.1979 0.2348 0.075 Uiso 1 1 calc R . .
C60 C 0.1748(4) 0.6926(3) 0.1029(3) 0.0330(11) Uani 1 1 d . . .
C61 C 0.2005(4) 0.7626(4) 0.0403(3) 0.0487(14) Uani 1 1 d . . .
H61 H 0.2331 0.7430 -0.0135 0.058 Uiso 1 1 calc R . .
C62 C 0.1787(5) 0.8610(4) 0.0563(4) 0.0560(16) Uani 1 1 d . . .
H62 H 0.1968 0.9071 0.0137 0.067 Uiso 1 1 calc R . .
C63 C 0.1303(5) 0.8902(4) 0.1350(4) 0.0551(16) Uani 1 1 d . . .
H63 H 0.1161 0.9563 0.1461 0.066 Uiso 1 1 calc R . .
C64 C 0.1023(4) 0.8228(4) 0.1981(3) 0.0435(13) Uani 1 1 d . . .
H64 H 0.0666 0.8446 0.2508 0.052 Uiso 1 1 calc R . .
C65 C 0.1270(4) 0.7219(3) 0.1840(3) 0.0322(11) Uani 1 1 d . . .
C66 C 0.0939(4) 0.6512(4) 0.2536(3) 0.0322(11) Uani 1 1 d . . .
O7 O -0.1490(3) 0.6073(3) 0.4075(2) 0.0410(8) Uani 1 1 d D . .
H7A H -0.174(4) 0.666(2) 0.380(3) 0.049 Uiso 1 1 d D . .
H7B H -0.173(4) 0.620(4) 0.4568(16) 0.049 Uiso 1 1 d D . .
O8 O 0.7713(4) 0.8136(3) 0.3329(3) 0.0851(15) Uani 1 1 d . . .
O9 O 0.6012(8) 0.1288(7) 0.8340(6) 0.085(3) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O2 2.231(3) 2_566 ?
Yb1 O5 2.320(3) . ?
Yb1 O7 2.342(4) . ?
Yb1 O1 2.343(3) . ?
Yb1 O4 2.374(3) . ?
Yb1 O3 2.390(3) . ?
Yb1 O6 2.416(3) . ?
Yb1 N7 2.481(4) 2_565 ?
Yb1 O2 2.998(3) . ?
N1 C5 1.335(8) . ?
N1 C1 1.338(8) . ?
N2 C10 1.344(6) . ?
N2 C6 1.348(6) . ?
N3 C15 1.317(9) . ?
N3 C11 1.322(8) . ?
N4 C23 1.319(8) . ?
N4 C27 1.328(8) . ?
N5 C28 1.335(6) . ?
N5 C32 1.341(6) . ?
N6 C37 1.318(8) . ?
N6 C33 1.330(7) . ?
N7 C49 1.294(6) . ?
N7 C45 1.300(7) . ?
N7 Yb1 2.481(4) 2_565 ?
N8 C54 1.336(6) . ?
N8 C50 1.348(6) . ?
N9 C59 1.313(8) . ?
N9 C55 1.328(8) . ?
O1 C22 1.259(5) . ?
O2 C22 1.246(5) . ?
O2 Yb1 2.231(3) 2_566 ?
O3 C44 1.247(5) . ?
O4 C44 1.272(5) . ?
O5 C66 1.257(5) . ?
O6 C66 1.251(6) . ?
C1 C2 1.383(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(7) . ?
C3 C6 1.493(7) . ?
C4 C5 1.365(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.387(7) . ?
C7 C8 1.383(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(7) . ?
C8 C16 1.482(7) . ?
C9 C10 1.391(7) . ?
C9 H9 0.9300 . ?
C10 C13 1.495(7) . ?
C11 C12 1.393(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(8) . ?
C14 C15 1.388(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.399(6) . ?
C16 C21 1.402(6) . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.507(6) . ?
C23 C24 1.367(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(7) . ?
C25 C28 1.480(7) . ?
C26 C27 1.393(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.400(7) . ?
C29 C30 1.394(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(7) . ?
C30 C38 1.490(6) . ?
C31 C32 1.407(6) . ?
C31 H31 0.9300 . ?
C32 C35 1.499(7) . ?
C33 C34 1.382(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(7) . ?
C36 C37 1.394(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.407(6) . ?
C38 C39 1.413(7) . ?
C39 C40 1.375(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.348(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.385(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.397(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.494(7) . ?
C45 C46 1.379(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.366(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.345(7) . ?
C47 C50 1.484(6) . ?
C48 C49 1.388(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.383(6) . ?
C51 C52 1.381(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.394(6) . ?
C52 C60 1.493(6) . ?
C53 C54 1.394(6) . ?
C53 H53 0.9300 . ?
C54 C57 1.481(6) . ?
C55 C56 1.368(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.381(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.373(7) . ?
C58 C59 1.404(7) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.383(7) . ?
C60 C65 1.398(6) . ?
C61 C62 1.381(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.363(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.395(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.494(6) . ?
O7 H7A 0.842(19) . ?
O7 H7B 0.823(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Yb1 O5 89.52(12) 2_566 . ?
O2 Yb1 O7 80.89(12) 2_566 . ?
O5 Yb1 O7 128.64(12) . . ?
O2 Yb1 O1 111.73(12) 2_566 . ?
O5 Yb1 O1 148.18(12) . . ?
O7 Yb1 O1 79.68(12) . . ?
O2 Yb1 O4 74.90(11) 2_566 . ?
O5 Yb1 O4 86.95(12) . . ?
O7 Yb1 O4 136.64(12) . . ?
O1 Yb1 O4 76.76(12) . . ?
O2 Yb1 O3 127.11(11) 2_566 . ?
O5 Yb1 O3 74.98(11) . . ?
O7 Yb1 O3 146.67(12) . . ?
O1 Yb1 O3 73.30(11) . . ?
O4 Yb1 O3 54.43(10) . . ?
O2 Yb1 O6 82.38(11) 2_566 . ?
O5 Yb1 O6 54.86(11) . . ?
O7 Yb1 O6 73.84(12) . . ?
O1 Yb1 O6 147.59(12) . . ?
O4 Yb1 O6 135.63(12) . . ?
O3 Yb1 O6 122.40(11) . . ?
O2 Yb1 N7 155.87(13) 2_566 2_565 ?
O5 Yb1 N7 88.41(13) . 2_565 ?
O7 Yb1 N7 81.70(13) . 2_565 ?
O1 Yb1 N7 81.25(12) . 2_565 ?
O4 Yb1 N7 128.95(12) . 2_565 ?
O3 Yb1 N7 75.31(12) . 2_565 ?
O6 Yb1 N7 76.80(12) . 2_565 ?
O2 Yb1 O2 65.76(12) 2_566 . ?
O5 Yb1 O2 150.61(10) . . ?
O7 Yb1 O2 65.42(10) . . ?
O1 Yb1 O2 46.61(10) . . ?
O4 Yb1 O2 71.92(10) . . ?
O3 Yb1 O2 106.58(10) . . ?
O6 Yb1 O2 130.99(10) . . ?
N7 Yb1 O2 120.70(12) 2_565 . ?
C5 N1 C1 115.6(6) . . ?
C10 N2 C6 117.8(4) . . ?
C15 N3 C11 116.4(6) . . ?
C23 N4 C27 115.1(5) . . ?
C28 N5 C32 118.9(4) . . ?
C37 N6 C33 116.1(5) . . ?
C49 N7 C45 115.2(5) . . ?
C49 N7 Yb1 125.5(3) . 2_565 ?
C45 N7 Yb1 119.3(4) . 2_565 ?
C54 N8 C50 117.4(4) . . ?
C59 N9 C55 115.0(5) . . ?
C22 O1 Yb1 110.4(3) . . ?
C22 O2 Yb1 159.3(3) . 2_566 ?
C22 O2 Yb1 79.1(3) . . ?
Yb1 O2 Yb1 114.24(12) 2_566 . ?
C44 O3 Yb1 92.7(3) . . ?
C44 O4 Yb1 92.8(3) . . ?
C66 O5 Yb1 93.7(3) . . ?
C66 O6 Yb1 89.5(3) . . ?
N1 C1 C2 124.3(6) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 117.4(5) . . ?
C2 C3 C6 122.1(5) . . ?
C4 C3 C6 120.5(5) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 124.7(7) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
N2 C6 C7 122.8(5) . . ?
N2 C6 C3 114.3(5) . . ?
C7 C6 C3 122.9(5) . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 C16 123.5(5) . . ?
C9 C8 C16 118.5(4) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.3(5) . . ?
N2 C10 C13 115.7(5) . . ?
C9 C10 C13 122.0(5) . . ?
N3 C11 C12 123.5(6) . . ?
N3 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 117.1(6) . . ?
C14 C13 C10 120.6(5) . . ?
C12 C13 C10 122.2(5) . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 124.9(7) . . ?
N3 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
C17 C16 C21 117.7(4) . . ?
C17 C16 C8 120.7(4) . . ?
C21 C16 C8 121.5(4) . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 C22 117.6(4) . . ?
C16 C21 C22 121.9(4) . . ?
O2 C22 O1 122.6(4) . . ?
O2 C22 C21 120.2(4) . . ?
O1 C22 C21 117.2(4) . . ?
N4 C23 C24 125.5(6) . . ?
N4 C23 H23 117.2 . . ?
C24 C23 H23 117.2 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 116.6(5) . . ?
C24 C25 C28 122.8(5) . . ?
C26 C25 C28 120.6(5) . . ?
C25 C26 C27 118.8(6) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 124.4(6) . . ?
N4 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
N5 C28 C29 122.0(5) . . ?
N5 C28 C25 116.3(4) . . ?
C29 C28 C25 121.6(5) . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 117.6(4) . . ?
C31 C30 C38 120.8(4) . . ?
C29 C30 C38 121.3(4) . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N5 C32 C31 121.7(5) . . ?
N5 C32 C35 115.9(4) . . ?
C31 C32 C35 122.4(5) . . ?
N6 C33 C34 123.5(6) . . ?
N6 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 116.2(5) . . ?
C34 C35 C32 124.4(5) . . ?
C36 C35 C32 119.4(5) . . ?
C35 C36 C37 119.1(6) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
N6 C37 C36 124.5(6) . . ?
N6 C37 H37 117.8 . . ?
C36 C37 H37 117.8 . . ?
C43 C38 C39 116.9(4) . . ?
C43 C38 C30 126.3(4) . . ?
C39 C38 C30 116.8(4) . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 120.7(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C38 119.9(5) . . ?
C42 C43 C44 117.7(4) . . ?
C38 C43 C44 122.2(4) . . ?
O3 C44 O4 119.8(4) . . ?
O3 C44 C43 120.2(4) . . ?
O4 C44 C43 120.0(4) . . ?
N7 C45 C46 125.0(5) . . ?
N7 C45 H45 117.5 . . ?
C46 C45 H45 117.5 . . ?
C47 C46 C45 119.8(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 114.9(5) . . ?
C48 C47 C50 123.3(4) . . ?
C46 C47 C50 121.8(5) . . ?
C47 C48 C49 121.4(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
N7 C49 C48 123.6(5) . . ?
N7 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?
N8 C50 C51 122.7(4) . . ?
N8 C50 C47 116.2(4) . . ?
C51 C50 C47 120.9(4) . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 116.9(4) . . ?
C51 C52 C60 119.2(4) . . ?
C53 C52 C60 123.5(4) . . ?
C52 C53 C54 119.7(4) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
N8 C54 C53 122.8(4) . . ?
N8 C54 C57 116.6(4) . . ?
C53 C54 C57 120.3(4) . . ?
N9 C55 C56 125.5(6) . . ?
N9 C55 H55 117.2 . . ?
C56 C55 H55 117.2 . . ?
C55 C56 C57 119.1(6) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C58 C57 C56 117.1(5) . . ?
C58 C57 C54 122.2(5) . . ?
C56 C57 C54 120.5(5) . . ?
C57 C58 C59 118.8(6) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
N9 C59 C58 124.5(6) . . ?
N9 C59 H59 117.7 . . ?
C58 C59 H59 117.7 . . ?
C61 C60 C65 119.2(4) . . ?
C61 C60 C52 116.3(4) . . ?
C65 C60 C52 124.4(4) . . ?
C62 C61 C60 121.2(5) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C63 C62 C61 119.6(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.5(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 120.7(5) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C60 118.7(4) . . ?
C64 C65 C66 119.3(4) . . ?
C60 C65 C66 121.8(4) . . ?
O6 C66 O5 121.0(4) . . ?
O6 C66 C65 119.4(4) . . ?
O5 C66 C65 119.6(4) . . ?
Yb1 O7 H7A 115(4) . . ?
Yb1 O7 H7B 124(4) . . ?
H7A O7 H7B 101(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Yb1 O1 C22 3.2(3) 2_566 . . . ?
O5 Yb1 O1 C22 131.9(3) . . . . ?
O7 Yb1 O1 C22 -72.5(3) . . . . ?
O4 Yb1 O1 C22 70.8(3) . . . . ?
O3 Yb1 O1 C22 127.2(3) . . . . ?
O6 Yb1 O1 C22 -108.0(3) . . . . ?
N7 Yb1 O1 C22 -155.6(3) 2_565 . . . ?
O2 Yb1 O1 C22 -6.7(3) . . . . ?
O2 Yb1 O2 C22 -163.4(3) 2_566 . . . ?
O5 Yb1 O2 C22 -128.3(3) . . . . ?
O7 Yb1 O2 C22 105.7(3) . . . . ?
O1 Yb1 O2 C22 6.5(3) . . . . ?
O4 Yb1 O2 C22 -82.2(3) . . . . ?
O3 Yb1 O2 C22 -39.6(3) . . . . ?
O6 Yb1 O2 C22 142.3(3) . . . . ?
N7 Yb1 O2 C22 42.9(3) 2_565 . . . ?
O2 Yb1 O2 Yb1 0.0 2_566 . . 2_566 ?
O5 Yb1 O2 Yb1 35.1(3) . . . 2_566 ?
O7 Yb1 O2 Yb1 -90.86(16) . . . 2_566 ?
O1 Yb1 O2 Yb1 169.9(2) . . . 2_566 ?
O4 Yb1 O2 Yb1 81.17(14) . . . 2_566 ?
O3 Yb1 O2 Yb1 123.80(14) . . . 2_566 ?
O6 Yb1 O2 Yb1 -54.27(19) . . . 2_566 ?
N7 Yb1 O2 Yb1 -153.72(14) 2_565 . . 2_566 ?
O2 Yb1 O3 C44 22.4(3) 2_566 . . . ?
O5 Yb1 O3 C44 100.1(3) . . . . ?
O7 Yb1 O3 C44 -119.7(3) . . . . ?
O1 Yb1 O3 C44 -82.5(3) . . . . ?
O4 Yb1 O3 C44 2.9(3) . . . . ?
O6 Yb1 O3 C44 128.9(3) . . . . ?
N7 Yb1 O3 C44 -167.6(3) 2_565 . . . ?
O2 Yb1 O3 C44 -49.4(3) . . . . ?
O2 Yb1 O4 C44 -166.9(3) 2_566 . . . ?
O5 Yb1 O4 C44 -76.5(3) . . . . ?
O7 Yb1 O4 C44 134.8(3) . . . . ?
O1 Yb1 O4 C44 75.9(3) . . . . ?
O3 Yb1 O4 C44 -2.9(3) . . . . ?
O6 Yb1 O4 C44 -105.0(3) . . . . ?
N7 Yb1 O4 C44 8.9(3) 2_565 . . . ?
O2 Yb1 O4 C44 124.2(3) . . . . ?
O2 Yb1 O5 C66 -86.4(3) 2_566 . . . ?
O7 Yb1 O5 C66 -8.5(3) . . . . ?
O1 Yb1 O5 C66 140.1(3) . . . . ?
O4 Yb1 O5 C66 -161.3(3) . . . . ?
O3 Yb1 O5 C66 144.8(3) . . . . ?
O6 Yb1 O5 C66 -5.4(3) . . . . ?
N7 Yb1 O5 C66 69.6(3) 2_565 . . . ?
O2 Yb1 O5 C66 -118.0(3) . . . . ?
O2 Yb1 O6 C66 100.2(3) 2_566 . . . ?
O5 Yb1 O6 C66 5.4(3) . . . . ?
O7 Yb1 O6 C66 -177.1(3) . . . . ?
O1 Yb1 O6 C66 -140.7(3) . . . . ?
O4 Yb1 O6 C66 41.0(3) . . . . ?
O3 Yb1 O6 C66 -29.3(3) . . . . ?
N7 Yb1 O6 C66 -92.1(3) 2_565 . . . ?
O2 Yb1 O6 C66 148.5(2) . . . . ?
C5 N1 C1 C2 2.4(10) . . . . ?
N1 C1 C2 C3 -0.2(10) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C3 C6 179.2(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C6 C3 C4 C5 -179.9(5) . . . . ?
C1 N1 C5 C4 -3.2(9) . . . . ?
C3 C4 C5 N1 1.8(9) . . . . ?
C10 N2 C6 C7 -0.4(7) . . . . ?
C10 N2 C6 C3 179.5(4) . . . . ?
C2 C3 C6 N2 -169.6(5) . . . . ?
C4 C3 C6 N2 11.0(7) . . . . ?
C2 C3 C6 C7 10.4(8) . . . . ?
C4 C3 C6 C7 -169.1(5) . . . . ?
N2 C6 C7 C8 0.0(7) . . . . ?
C3 C6 C7 C8 -180.0(4) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C6 C7 C8 C16 -178.5(4) . . . . ?
C7 C8 C9 C10 -1.4(7) . . . . ?
C16 C8 C9 C10 178.0(4) . . . . ?
C6 N2 C10 C9 0.0(7) . . . . ?
C6 N2 C10 C13 177.7(4) . . . . ?
C8 C9 C10 N2 1.0(7) . . . . ?
C8 C9 C10 C13 -176.7(4) . . . . ?
C15 N3 C11 C12 -0.3(10) . . . . ?
N3 C11 C12 C13 1.6(9) . . . . ?
C11 C12 C13 C14 -1.5(8) . . . . ?
C11 C12 C13 C10 174.7(5) . . . . ?
N2 C10 C13 C14 8.5(7) . . . . ?
C9 C10 C13 C14 -173.7(5) . . . . ?
N2 C10 C13 C12 -167.5(5) . . . . ?
C9 C10 C13 C12 10.3(7) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C10 C13 C14 C15 -175.9(6) . . . . ?
C11 N3 C15 C14 -1.0(11) . . . . ?
C13 C14 C15 N3 1.0(12) . . . . ?
C7 C8 C16 C17 -132.6(5) . . . . ?
C9 C8 C16 C17 48.0(7) . . . . ?
C7 C8 C16 C21 48.6(7) . . . . ?
C9 C8 C16 C21 -130.9(5) . . . . ?
C21 C16 C17 C18 0.9(7) . . . . ?
C8 C16 C17 C18 -178.0(5) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C19 C20 C21 C16 0.6(7) . . . . ?
C19 C20 C21 C22 -178.8(5) . . . . ?
C17 C16 C21 C20 -1.3(7) . . . . ?
C8 C16 C21 C20 177.5(4) . . . . ?
C17 C16 C21 C22 178.1(4) . . . . ?
C8 C16 C21 C22 -3.1(7) . . . . ?
Yb1 O2 C22 O1 -142.8(7) 2_566 . . . ?
Yb1 O2 C22 O1 -10.4(4) . . . . ?
Yb1 O2 C22 C21 35.6(11) 2_566 . . . ?
Yb1 O2 C22 C21 168.0(4) . . . . ?
Yb1 O1 C22 O2 14.0(6) . . . . ?
Yb1 O1 C22 C21 -164.4(3) . . . . ?
C20 C21 C22 O2 -106.1(5) . . . . ?
C16 C21 C22 O2 74.5(6) . . . . ?
C20 C21 C22 O1 72.4(6) . . . . ?
C16 C21 C22 O1 -107.0(5) . . . . ?
C27 N4 C23 C24 -1.9(10) . . . . ?
N4 C23 C24 C25 0.3(10) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C23 C24 C25 C28 -176.3(5) . . . . ?
C24 C25 C26 C27 -1.7(8) . . . . ?
C28 C25 C26 C27 176.2(5) . . . . ?
C23 N4 C27 C26 1.6(10) . . . . ?
C25 C26 C27 N4 0.1(10) . . . . ?
C32 N5 C28 C29 1.4(7) . . . . ?
C32 N5 C28 C25 -176.4(4) . . . . ?
C24 C25 C28 N5 -156.0(5) . . . . ?
C26 C25 C28 N5 26.2(7) . . . . ?
C24 C25 C28 C29 26.2(7) . . . . ?
C26 C25 C28 C29 -151.6(5) . . . . ?
N5 C28 C29 C30 -2.7(7) . . . . ?
C25 C28 C29 C30 175.0(4) . . . . ?
C28 C29 C30 C31 2.2(7) . . . . ?
C28 C29 C30 C38 -172.2(4) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C38 C30 C31 C32 173.8(4) . . . . ?
C28 N5 C32 C31 0.3(7) . . . . ?
C28 N5 C32 C35 -179.2(4) . . . . ?
C30 C31 C32 N5 -0.7(7) . . . . ?
C30 C31 C32 C35 178.8(4) . . . . ?
C37 N6 C33 C34 -0.9(9) . . . . ?
N6 C33 C34 C35 -1.2(9) . . . . ?
C33 C34 C35 C36 2.7(8) . . . . ?
C33 C34 C35 C32 -177.3(5) . . . . ?
N5 C32 C35 C34 -172.8(5) . . . . ?
C31 C32 C35 C34 7.7(7) . . . . ?
N5 C32 C35 C36 7.2(7) . . . . ?
C31 C32 C35 C36 -172.3(5) . . . . ?
C34 C35 C36 C37 -2.3(8) . . . . ?
C32 C35 C36 C37 177.7(5) . . . . ?
C33 N6 C37 C36 1.3(9) . . . . ?
C35 C36 C37 N6 0.3(10) . . . . ?
C31 C30 C38 C43 126.9(5) . . . . ?
C29 C30 C38 C43 -58.9(7) . . . . ?
C31 C30 C38 C39 -55.5(6) . . . . ?
C29 C30 C38 C39 118.7(5) . . . . ?
C43 C38 C39 C40 -0.1(8) . . . . ?
C30 C38 C39 C40 -177.9(5) . . . . ?
C38 C39 C40 C41 1.1(9) . . . . ?
C39 C40 C41 C42 -1.2(10) . . . . ?
C40 C41 C42 C43 0.3(10) . . . . ?
C41 C42 C43 C38 0.7(8) . . . . ?
C41 C42 C43 C44 -173.5(5) . . . . ?
C39 C38 C43 C42 -0.8(7) . . . . ?
C30 C38 C43 C42 176.8(5) . . . . ?
C39 C38 C43 C44 173.2(4) . . . . ?
C30 C38 C43 C44 -9.2(7) . . . . ?
Yb1 O3 C44 O4 -5.1(5) . . . . ?
Yb1 O3 C44 C43 176.4(4) . . . . ?
Yb1 O4 C44 O3 5.1(5) . . . . ?
Yb1 O4 C44 C43 -176.4(4) . . . . ?
C42 C43 C44 O3 152.9(5) . . . . ?
C38 C43 C44 O3 -21.2(7) . . . . ?
C42 C43 C44 O4 -25.5(7) . . . . ?
C38 C43 C44 O4 160.3(5) . . . . ?
C49 N7 C45 C46 1.7(14) . . . . ?
Yb1 N7 C45 C46 -177.8(8) 2_565 . . . ?
N7 C45 C46 C47 0.4(17) . . . . ?
C45 C46 C47 C48 -1.7(12) . . . . ?
C45 C46 C47 C50 176.6(8) . . . . ?
C46 C47 C48 C49 0.8(10) . . . . ?
C50 C47 C48 C49 -177.4(6) . . . . ?
C45 N7 C49 C48 -2.6(10) . . . . ?
Yb1 N7 C49 C48 176.9(5) 2_565 . . . ?
C47 C48 C49 N7 1.4(11) . . . . ?
C54 N8 C50 C51 1.3(7) . . . . ?
C54 N8 C50 C47 176.5(4) . . . . ?
C48 C47 C50 N8 -1.4(8) . . . . ?
C46 C47 C50 N8 -179.5(6) . . . . ?
C48 C47 C50 C51 173.9(5) . . . . ?
C46 C47 C50 C51 -4.2(9) . . . . ?
N8 C50 C51 C52 -0.3(8) . . . . ?
C47 C50 C51 C52 -175.2(4) . . . . ?
C50 C51 C52 C53 -2.5(7) . . . . ?
C50 C51 C52 C60 171.5(4) . . . . ?
C51 C52 C53 C54 4.1(7) . . . . ?
C60 C52 C53 C54 -169.6(5) . . . . ?
C50 N8 C54 C53 0.4(7) . . . . ?
C50 N8 C54 C57 -173.9(4) . . . . ?
C52 C53 C54 N8 -3.3(7) . . . . ?
C52 C53 C54 C57 170.8(4) . . . . ?
C59 N9 C55 C56 0.6(10) . . . . ?
N9 C55 C56 C57 -1.0(10) . . . . ?
C55 C56 C57 C58 0.4(8) . . . . ?
C55 C56 C57 C54 175.5(5) . . . . ?
N8 C54 C57 C58 -158.7(5) . . . . ?
C53 C54 C57 C58 26.9(7) . . . . ?
N8 C54 C57 C56 26.5(7) . . . . ?
C53 C54 C57 C56 -147.9(5) . . . . ?
C56 C57 C58 C59 0.5(7) . . . . ?
C54 C57 C58 C59 -174.5(5) . . . . ?
C55 N9 C59 C58 0.4(10) . . . . ?
C57 C58 C59 N9 -1.0(9) . . . . ?
C51 C52 C60 C61 -61.3(6) . . . . ?
C53 C52 C60 C61 112.3(6) . . . . ?
C51 C52 C60 C65 117.1(5) . . . . ?
C53 C52 C60 C65 -69.3(7) . . . . ?
C65 C60 C61 C62 -0.7(8) . . . . ?
C52 C60 C61 C62 177.7(5) . . . . ?
C60 C61 C62 C63 -0.4(9) . . . . ?
C61 C62 C63 C64 -0.6(9) . . . . ?
C62 C63 C64 C65 2.8(9) . . . . ?
C63 C64 C65 C60 -3.8(8) . . . . ?
C63 C64 C65 C66 -179.1(5) . . . . ?
C61 C60 C65 C64 2.8(7) . . . . ?
C52 C60 C65 C64 -175.5(4) . . . . ?
C61 C60 C65 C66 177.9(5) . . . . ?
C52 C60 C65 C66 -0.4(7) . . . . ?
Yb1 O6 C66 O5 -9.5(4) . . . . ?
Yb1 O6 C66 C65 170.3(4) . . . . ?
Yb1 O5 C66 O6 9.9(5) . . . . ?
Yb1 O5 C66 C65 -169.9(4) . . . . ?
C64 C65 C66 O6 47.7(6) . . . . ?
C60 C65 C66 O6 -127.4(5) . . . . ?
C64 C65 C66 O5 -132.5(5) . . . . ?
C60 C65 C66 O5 52.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.095
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1214_0m
_database_code_depnum_ccdc_archive 'CCDC 1445074'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 N6 O25 Pr2'
_chemical_formula_weight         1378.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3992(7)
_cell_length_b                   9.6188(8)
_cell_length_c                   17.1946(14)
_cell_angle_alpha                80.4890(10)
_cell_angle_beta                 81.3630(10)
_cell_angle_gamma                80.3110(10)
_cell_volume                     1339.78(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3551
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6752
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4674
_reflns_number_gt                4323
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+1.0504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4674
_refine_ls_number_parameters     391
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.59157(2) 0.772374(19) 0.375397(11) 0.02593(8) Uani 1 1 d . . .
N1 N 1.0714(4) 0.4675(4) -0.19755(19) 0.0404(8) Uani 1 1 d . . .
N2 N 0.7137(4) 0.4155(3) 0.06523(16) 0.0269(6) Uani 1 1 d . . .
N3 N 0.6019(4) 0.0445(3) 0.29745(19) 0.0361(8) Uani 1 1 d . . .
O1 O 0.3540(3) 0.8448(3) 0.29696(15) 0.0387(6) Uani 1 1 d . . .
O2 O 0.5859(3) 0.7826(3) 0.22508(15) 0.0366(6) Uani 1 1 d . . .
O3 O 0.3744(3) 0.9102(3) 0.46019(15) 0.0379(6) Uani 1 1 d . . .
O4 O 0.3098(3) 1.0824(3) 0.53693(16) 0.0381(6) Uani 1 1 d . . .
O5 O 0.3929(3) 0.5999(3) 0.42528(15) 0.0389(6) Uani 1 1 d . . .
O6 O 0.3520(3) 0.3927(3) 0.50095(15) 0.0404(7) Uani 1 1 d . . .
C1 C 0.9594(5) 0.5837(5) -0.1960(2) 0.0449(10) Uani 1 1 d . . .
H1 H 0.9610 0.6537 -0.2404 0.054 Uiso 1 1 calc R . .
C2 C 0.8424(5) 0.6056(4) -0.1328(2) 0.0374(9) Uani 1 1 d . . .
H2 H 0.7662 0.6879 -0.1355 0.045 Uiso 1 1 calc R . .
C3 C 0.8376(4) 0.5049(4) -0.0648(2) 0.0269(7) Uani 1 1 d . . .
C4 C 0.9509(5) 0.3820(4) -0.0675(2) 0.0345(9) Uani 1 1 d . . .
H4 H 0.9508 0.3092 -0.0246 0.041 Uiso 1 1 calc R . .
C5 C 1.0632(5) 0.3683(4) -0.1338(2) 0.0392(9) Uani 1 1 d . . .
H5 H 1.1376 0.2850 -0.1340 0.047 Uiso 1 1 calc R . .
C6 C 0.7194(4) 0.5269(4) 0.0070(2) 0.0262(7) Uani 1 1 d . . .
C7 C 0.6222(4) 0.6572(4) 0.0147(2) 0.0276(8) Uani 1 1 d . . .
H7 H 0.6301 0.7332 -0.0262 0.033 Uiso 1 1 calc R . .
C8 C 0.5131(4) 0.6748(3) 0.0831(2) 0.0253(7) Uani 1 1 d . . .
C9 C 0.5060(4) 0.5580(4) 0.1420(2) 0.0270(8) Uani 1 1 d . . .
H9 H 0.4334 0.5644 0.1882 0.032 Uiso 1 1 calc R . .
C10 C 0.6087(4) 0.4309(4) 0.1315(2) 0.0256(7) Uani 1 1 d . . .
C11 C 0.4873(5) 0.1575(4) 0.3053(2) 0.0435(10) Uani 1 1 d . . .
H11 H 0.4037 0.1491 0.3471 0.052 Uiso 1 1 calc R . .
C12 C 0.4847(5) 0.2853(4) 0.2557(2) 0.0402(10) Uani 1 1 d . . .
H12 H 0.4021 0.3605 0.2649 0.048 Uiso 1 1 calc R . .
C13 C 0.6056(4) 0.3017(4) 0.1921(2) 0.0282(8) Uani 1 1 d . . .
C14 C 0.7264(5) 0.1848(4) 0.1843(2) 0.0384(9) Uani 1 1 d . . .
H14 H 0.8116 0.1900 0.1431 0.046 Uiso 1 1 calc R . .
C15 C 0.7200(5) 0.0619(4) 0.2372(2) 0.0405(10) Uani 1 1 d . . .
H15 H 0.8032 -0.0140 0.2306 0.049 Uiso 1 1 calc R . .
C16 C 0.3993(4) 0.8111(4) 0.0873(2) 0.0273(8) Uani 1 1 d . . .
C17 C 0.3286(5) 0.8728(4) 0.0192(2) 0.0338(8) Uani 1 1 d . . .
H17 H 0.3605 0.8326 -0.0273 0.041 Uiso 1 1 calc R . .
C18 C 0.2117(5) 0.9928(4) 0.0193(2) 0.0388(9) Uani 1 1 d . . .
H18 H 0.1668 1.0336 -0.0269 0.047 Uiso 1 1 calc R . .
C19 C 0.1630(5) 1.0507(4) 0.0880(3) 0.0428(10) Uani 1 1 d . . .
H19 H 0.0822 1.1297 0.0889 0.051 Uiso 1 1 calc R . .
C20 C 0.2327(5) 0.9930(4) 0.1560(2) 0.0388(9) Uani 1 1 d . . .
H20 H 0.1986 1.0340 0.2022 0.047 Uiso 1 1 calc R . .
C21 C 0.3533(4) 0.8745(4) 0.1567(2) 0.0282(8) Uani 1 1 d . . .
C22 C 0.4375(4) 0.8292(4) 0.2306(2) 0.0288(8) Uani 1 1 d . . .
C23 C 0.4087(4) 0.9988(4) 0.4990(2) 0.0299(8) Uani 1 1 d . . .
C24 C 0.4263(5) 0.4977(4) 0.4787(2) 0.0315(8) Uani 1 1 d . . .
O7 O 0.7200(5) 0.5385(3) 0.3341(2) 0.0646(11) Uani 1 1 d D . .
H7A H 0.776(6) 0.540(6) 0.2893(18) 0.078 Uiso 1 1 d D . .
H7B H 0.747(7) 0.462(4) 0.363(3) 0.078 Uiso 1 1 d D . .
O8 O 0.8857(4) 0.7828(3) 0.3385(2) 0.0507(8) Uani 1 1 d D . .
H8A H 0.930(6) 0.847(4) 0.350(3) 0.061 Uiso 1 1 d D . .
H8B H 0.960(4) 0.719(4) 0.326(3) 0.061 Uiso 1 1 d D . .
O9 O 0.1633(5) 0.5844(5) 0.3179(3) 0.0910(14) Uani 1 1 d . . .
O10 O 0.0548(6) 0.9943(6) 0.3610(4) 0.138(2) Uani 1 1 d . . .
O11 O 0.8212(8) 0.2574(6) 0.4131(4) 0.138(2) Uani 1 1 d . . .
O13 O 0.973(2) 0.1240(18) 0.4847(12) 0.205(7) Uani 0.50 1 d P . .
O12 O 0.1173(19) 0.332(2) 0.4090(10) 0.170(6) Uani 0.50 1 d P . .
O14 O 0.0355(15) 0.4065(16) 0.4581(10) 0.140(5) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O8 2.471(3) . ?
Pr1 O6 2.490(3) 2_666 ?
Pr1 O7 2.492(3) . ?
Pr1 O3 2.497(2) . ?
Pr1 O5 2.511(3) . ?
Pr1 O1 2.513(3) . ?
Pr1 O4 2.524(3) 2_676 ?
Pr1 O2 2.577(2) . ?
Pr1 N3 2.746(3) 1_565 ?
N1 C5 1.331(5) . ?
N1 C1 1.335(5) . ?
N2 C6 1.343(4) . ?
N2 C10 1.345(4) . ?
N3 C15 1.333(5) . ?
N3 C11 1.335(5) . ?
N3 Pr1 2.746(3) 1_545 ?
O1 C22 1.264(4) . ?
O2 C22 1.247(4) . ?
O3 C23 1.258(4) . ?
O4 C23 1.244(4) . ?
O4 Pr1 2.524(3) 2_676 ?
O5 C24 1.254(4) . ?
O6 C24 1.253(4) . ?
O6 Pr1 2.490(3) 2_666 ?
C1 C2 1.370(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(5) . ?
C3 C6 1.483(5) . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.390(5) . ?
C7 C8 1.394(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(5) . ?
C8 C16 1.492(5) . ?
C9 C10 1.394(5) . ?
C9 H9 0.9300 . ?
C10 C13 1.485(5) . ?
C11 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(5) . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(5) . ?
C16 C21 1.403(5) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.513(5) . ?
C23 C23 1.543(7) 2_676 ?
C24 C24 1.541(8) 2_666 ?
O7 H7A 0.84(2) . ?
O7 H7B 0.84(2) . ?
O8 H8A 0.839(19) . ?
O8 H8B 0.827(19) . ?
O12 O14 1.248(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Pr1 O6 90.41(10) . 2_666 ?
O8 Pr1 O7 72.71(12) . . ?
O6 Pr1 O7 73.20(11) 2_666 . ?
O8 Pr1 O3 132.61(9) . . ?
O6 Pr1 O3 86.97(9) 2_666 . ?
O7 Pr1 O3 148.77(10) . . ?
O8 Pr1 O5 141.93(10) . . ?
O6 Pr1 O5 64.40(8) 2_666 . ?
O7 Pr1 O5 72.83(11) . . ?
O3 Pr1 O5 76.92(9) . . ?
O8 Pr1 O1 131.99(10) . . ?
O6 Pr1 O1 135.52(9) 2_666 . ?
O7 Pr1 O1 103.52(12) . . ?
O3 Pr1 O1 73.88(9) . . ?
O5 Pr1 O1 72.20(9) . . ?
O8 Pr1 O4 69.51(9) . 2_676 ?
O6 Pr1 O4 73.96(9) 2_666 2_676 ?
O7 Pr1 O4 128.90(12) . 2_676 ?
O3 Pr1 O4 64.33(8) . 2_676 ?
O5 Pr1 O4 123.71(9) . 2_676 ?
O1 Pr1 O4 127.27(9) . 2_676 ?
O8 Pr1 O2 84.91(10) . . ?
O6 Pr1 O2 143.23(9) 2_666 . ?
O7 Pr1 O2 70.58(10) . . ?
O3 Pr1 O2 122.27(9) . . ?
O5 Pr1 O2 98.46(9) . . ?
O1 Pr1 O2 51.02(8) . . ?
O4 Pr1 O2 136.24(9) 2_676 . ?
O8 Pr1 N3 76.25(10) . 1_565 ?
O6 Pr1 N3 144.64(9) 2_666 1_565 ?
O7 Pr1 N3 130.41(10) . 1_565 ?
O3 Pr1 N3 79.09(9) . 1_565 ?
O5 Pr1 N3 140.39(9) . 1_565 ?
O1 Pr1 N3 71.09(9) . 1_565 ?
O4 Pr1 N3 70.71(9) 2_676 1_565 ?
O2 Pr1 N3 69.01(9) . 1_565 ?
C5 N1 C1 116.4(3) . . ?
C6 N2 C10 118.6(3) . . ?
C15 N3 C11 115.7(3) . . ?
C15 N3 Pr1 116.8(2) . 1_545 ?
C11 N3 Pr1 126.6(2) . 1_545 ?
C22 O1 Pr1 94.9(2) . . ?
C22 O2 Pr1 92.3(2) . . ?
C23 O3 Pr1 120.9(2) . . ?
C23 O4 Pr1 120.2(2) . 2_676 ?
C24 O5 Pr1 119.7(2) . . ?
C24 O6 Pr1 120.5(2) . 2_666 ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 C6 121.6(3) . . ?
C2 C3 C6 122.3(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C7 121.5(3) . . ?
N2 C6 C3 116.6(3) . . ?
C7 C6 C3 121.9(3) . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 C16 122.6(3) . . ?
C7 C8 C16 119.8(3) . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 C13 115.5(3) . . ?
C9 C10 C13 121.9(3) . . ?
N3 C11 C12 124.4(4) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 116.1(3) . . ?
C12 C13 C10 124.4(3) . . ?
C14 C13 C10 119.5(3) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N3 C15 C14 123.9(4) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 C8 117.3(3) . . ?
C21 C16 C8 123.7(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 118.7(3) . . ?
C20 C21 C22 117.5(3) . . ?
C16 C21 C22 123.6(3) . . ?
O2 C22 O1 121.7(3) . . ?
O2 C22 C21 120.3(3) . . ?
O1 C22 C21 117.9(3) . . ?
O4 C23 O3 126.3(4) . . ?
O4 C23 C23 117.1(4) . 2_676 ?
O3 C23 C23 116.6(4) . 2_676 ?
O6 C24 O5 126.7(4) . . ?
O6 C24 C24 116.7(4) . 2_666 ?
O5 C24 C24 116.6(4) . 2_666 ?
Pr1 O7 H7A 117(4) . . ?
Pr1 O7 H7B 128(4) . . ?
H7A O7 H7B 110(5) . . ?
Pr1 O8 H8A 122(3) . . ?
Pr1 O8 H8B 129(4) . . ?
H8A O8 H8B 107(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Pr1 O1 C22 26.2(3) . . . . ?
O6 Pr1 O1 C22 -132.2(2) 2_666 . . . ?
O7 Pr1 O1 C22 -52.5(2) . . . . ?
O3 Pr1 O1 C22 159.7(2) . . . . ?
O5 Pr1 O1 C22 -119.2(2) . . . . ?
O4 Pr1 O1 C22 121.6(2) 2_676 . . . ?
O2 Pr1 O1 C22 -1.90(19) . . . . ?
N3 Pr1 O1 C22 76.0(2) 1_565 . . . ?
O8 Pr1 O2 C22 -157.5(2) . . . . ?
O6 Pr1 O2 C22 118.7(2) 2_666 . . . ?
O7 Pr1 O2 C22 129.1(2) . . . . ?
O3 Pr1 O2 C22 -19.1(2) . . . . ?
O5 Pr1 O2 C22 60.7(2) . . . . ?
O1 Pr1 O2 C22 1.92(19) . . . . ?
O4 Pr1 O2 C22 -104.4(2) 2_676 . . . ?
N3 Pr1 O2 C22 -80.3(2) 1_565 . . . ?
O8 Pr1 O3 C23 -5.8(3) . . . . ?
O6 Pr1 O3 C23 82.0(3) 2_666 . . . ?
O7 Pr1 O3 C23 131.8(3) . . . . ?
O5 Pr1 O3 C23 146.4(3) . . . . ?
O1 Pr1 O3 C23 -138.6(3) . . . . ?
O4 Pr1 O3 C23 8.4(3) 2_676 . . . ?
O2 Pr1 O3 C23 -121.7(3) . . . . ?
N3 Pr1 O3 C23 -65.3(3) 1_565 . . . ?
O8 Pr1 O5 C24 41.1(3) . . . . ?
O6 Pr1 O5 C24 -12.1(3) 2_666 . . . ?
O7 Pr1 O5 C24 67.1(3) . . . . ?
O3 Pr1 O5 C24 -105.1(3) . . . . ?
O1 Pr1 O5 C24 177.9(3) . . . . ?
O4 Pr1 O5 C24 -58.7(3) 2_676 . . . ?
O2 Pr1 O5 C24 133.6(3) . . . . ?
N3 Pr1 O5 C24 -159.2(2) 1_565 . . . ?
C5 N1 C1 C2 1.4(6) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
C1 C2 C3 C4 -3.1(6) . . . . ?
C1 C2 C3 C6 176.5(4) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C6 C3 C4 C5 -177.1(3) . . . . ?
C1 N1 C5 C4 -2.0(6) . . . . ?
C3 C4 C5 N1 0.0(6) . . . . ?
C10 N2 C6 C7 1.3(5) . . . . ?
C10 N2 C6 C3 179.7(3) . . . . ?
C4 C3 C6 N2 -8.0(5) . . . . ?
C2 C3 C6 N2 172.4(3) . . . . ?
C4 C3 C6 C7 170.4(3) . . . . ?
C2 C3 C6 C7 -9.2(5) . . . . ?
N2 C6 C7 C8 -1.2(5) . . . . ?
C3 C6 C7 C8 -179.5(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C6 C7 C8 C16 -174.5(3) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C16 C8 C9 C10 175.5(3) . . . . ?
C6 N2 C10 C9 -0.1(5) . . . . ?
C6 N2 C10 C13 178.1(3) . . . . ?
C8 C9 C10 N2 -1.2(5) . . . . ?
C8 C9 C10 C13 -179.3(3) . . . . ?
C15 N3 C11 C12 0.6(6) . . . . ?
Pr1 N3 C11 C12 -168.4(3) 1_545 . . . ?
N3 C11 C12 C13 0.9(7) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C11 C12 C13 C10 175.4(4) . . . . ?
N2 C10 C13 C12 -165.6(4) . . . . ?
C9 C10 C13 C12 12.7(6) . . . . ?
N2 C10 C13 C14 11.3(5) . . . . ?
C9 C10 C13 C14 -170.4(3) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C10 C13 C14 C15 -176.3(4) . . . . ?
C11 N3 C15 C14 -1.3(6) . . . . ?
Pr1 N3 C15 C14 168.8(3) 1_545 . . . ?
C13 C14 C15 N3 0.6(7) . . . . ?
C9 C8 C16 C17 -133.8(4) . . . . ?
C7 C8 C16 C17 40.2(5) . . . . ?
C9 C8 C16 C21 42.3(5) . . . . ?
C7 C8 C16 C21 -143.6(4) . . . . ?
C21 C16 C17 C18 -1.6(6) . . . . ?
C8 C16 C17 C18 174.7(3) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 C20 1.9(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C16 -2.2(6) . . . . ?
C19 C20 C21 C22 172.7(4) . . . . ?
C17 C16 C21 C20 3.1(5) . . . . ?
C8 C16 C21 C20 -173.0(3) . . . . ?
C17 C16 C21 C22 -171.5(3) . . . . ?
C8 C16 C21 C22 12.5(5) . . . . ?
Pr1 O2 C22 O1 -3.5(3) . . . . ?
Pr1 O2 C22 C21 174.0(3) . . . . ?
Pr1 O1 C22 O2 3.6(4) . . . . ?
Pr1 O1 C22 C21 -174.0(3) . . . . ?
C20 C21 C22 O2 -142.7(4) . . . . ?
C16 C21 C22 O2 31.9(5) . . . . ?
C20 C21 C22 O1 34.9(5) . . . . ?
C16 C21 C22 O1 -150.5(3) . . . . ?
Pr1 O4 C23 O3 172.1(3) 2_676 . . . ?
Pr1 O4 C23 C23 -6.6(5) 2_676 . . 2_676 ?
Pr1 O3 C23 O4 172.8(3) . . . . ?
Pr1 O3 C23 C23 -8.6(5) . . . 2_676 ?
Pr1 O6 C24 O5 -168.4(3) 2_666 . . . ?
Pr1 O6 C24 C24 11.5(5) 2_666 . . 2_666 ?
Pr1 O5 C24 O6 -168.7(3) . . . . ?
Pr1 O5 C24 C24 11.5(5) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.083
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1213_0m
_database_code_depnum_ccdc_archive 'CCDC 1445075'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H44 N6 O14 Pr2'
_chemical_formula_weight         1282.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8172(8)
_cell_length_b                   10.1764(10)
_cell_length_c                   16.3250(17)
_cell_angle_alpha                82.0350(10)
_cell_angle_beta                 86.0150(10)
_cell_angle_gamma                69.3370(10)
_cell_volume                     1203.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5747
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.28

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6057
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4224
_reflns_number_gt                4110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+1.1055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0144(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4224
_refine_ls_number_parameters     350
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.22540(2) 0.051509(17) 0.463588(11) 0.01493(13) Uani 1 1 d . . .
N1 N -0.5082(7) 0.0652(6) 1.1978(3) 0.0479(12) Uani 1 1 d . . .
N2 N -0.1084(5) -0.1287(4) 0.9560(2) 0.0300(8) Uani 1 1 d . . .
N3 N 0.3829(9) -0.5761(5) 0.8987(4) 0.0741(18) Uani 1 1 d . . .
O1 O -0.0241(4) 0.0983(3) 0.57152(17) 0.0231(6) Uani 1 1 d . . .
O2 O -0.2200(4) 0.0551(3) 0.66439(18) 0.0277(7) Uani 1 1 d . . .
O3 O 0.4440(4) 0.1077(3) 0.55491(18) 0.0228(6) Uani 1 1 d . . .
O4 O 0.2163(4) 0.2858(3) 0.4988(2) 0.0272(7) Uani 1 1 d . . .
O5 O 0.0505(4) 0.7804(3) 0.59963(19) 0.0245(6) Uani 1 1 d . . .
O6 O 0.3022(4) 0.8318(3) 0.5653(2) 0.0274(7) Uani 1 1 d . . .
C1 C -0.5279(9) 0.1697(7) 1.1376(3) 0.0503(15) Uani 1 1 d . . .
H1 H -0.6048 0.2595 1.1478 0.060 Uiso 1 1 calc R . .
C2 C -0.4430(8) 0.1561(6) 1.0602(3) 0.0453(13) Uani 1 1 d . . .
H2 H -0.4625 0.2347 1.0206 0.054 Uiso 1 1 calc R . .
C3 C -0.3286(6) 0.0236(5) 1.0429(3) 0.0284(10) Uani 1 1 d . . .
C4 C -0.3118(8) -0.0884(6) 1.1048(3) 0.0407(12) Uani 1 1 d . . .
H4 H -0.2413 -0.1803 1.0956 0.049 Uiso 1 1 calc R . .
C5 C -0.4005(9) -0.0622(6) 1.1799(3) 0.0493(14) Uani 1 1 d . . .
H5 H -0.3840 -0.1385 1.2209 0.059 Uiso 1 1 calc R . .
C6 C -0.2233(6) 0.0029(5) 0.9637(3) 0.0273(9) Uani 1 1 d . . .
C7 C -0.2335(7) 0.1154(5) 0.9028(3) 0.0283(10) Uani 1 1 d . . .
H7 H -0.3163 0.2053 0.9090 0.034 Uiso 1 1 calc R . .
C8 C -0.1208(6) 0.0941(4) 0.8329(3) 0.0244(9) Uani 1 1 d . . .
C9 C -0.0043(6) -0.0433(4) 0.8245(3) 0.0268(9) Uani 1 1 d . . .
H9 H 0.0715 -0.0628 0.7779 0.032 Uiso 1 1 calc R . .
C10 C -0.0038(6) -0.1509(5) 0.8874(3) 0.0272(9) Uani 1 1 d . . .
C11 C 0.3827(11) -0.4796(7) 0.8346(4) 0.075(2) Uani 1 1 d . . .
H11 H 0.4716 -0.5055 0.7932 0.090 Uiso 1 1 calc R . .
C12 C 0.2579(10) -0.3432(6) 0.8263(4) 0.0645(19) Uani 1 1 d . . .
H12 H 0.2623 -0.2811 0.7794 0.077 Uiso 1 1 calc R . .
C13 C 0.1275(7) -0.2990(5) 0.8868(3) 0.0322(10) Uani 1 1 d . . .
C14 C 0.1316(11) -0.3978(7) 0.9527(5) 0.078(3) Uani 1 1 d . . .
H14 H 0.0458 -0.3755 0.9957 0.094 Uiso 1 1 calc R . .
C15 C 0.2632(13) -0.5314(8) 0.9557(6) 0.106(4) Uani 1 1 d . . .
H15 H 0.2652 -0.5941 1.0032 0.127 Uiso 1 1 calc R . .
C16 C -0.1134(6) 0.2200(4) 0.7749(3) 0.0247(9) Uani 1 1 d . . .
C17 C -0.1147(8) 0.3376(5) 0.8117(3) 0.0414(12) Uani 1 1 d . . .
H17 H -0.1200 0.3328 0.8691 0.050 Uiso 1 1 calc R . .
C18 C -0.1085(8) 0.4592(5) 0.7653(3) 0.0447(13) Uani 1 1 d . . .
H18 H -0.1122 0.5357 0.7916 0.054 Uiso 1 1 calc R . .
C19 C -0.0969(7) 0.4688(5) 0.6804(3) 0.0374(12) Uani 1 1 d . . .
H19 H -0.0951 0.5518 0.6489 0.045 Uiso 1 1 calc R . .
C20 C -0.0878(6) 0.3522(5) 0.6425(3) 0.0281(9) Uani 1 1 d . . .
H20 H -0.0746 0.3566 0.5853 0.034 Uiso 1 1 calc R . .
C21 C -0.0981(5) 0.2288(4) 0.6884(3) 0.0204(8) Uani 1 1 d . . .
C22 C -0.1128(5) 0.1184(4) 0.6400(2) 0.0196(8) Uani 1 1 d . . .
C23 C 0.3495(5) 0.2405(4) 0.5447(2) 0.0183(8) Uani 1 1 d . . .
C24 C 0.4002(7) 0.3393(4) 0.5914(3) 0.0289(10) Uani 1 1 d . . .
H24A H 0.5308 0.3199 0.5850 0.035 Uiso 1 1 calc R . .
H24B H 0.3731 0.3204 0.6498 0.035 Uiso 1 1 calc R . .
C25 C 0.2991(6) 0.4952(4) 0.5621(3) 0.0218(9) Uani 1 1 d . . .
H25A H 0.3374 0.5170 0.5057 0.026 Uiso 1 1 calc R . .
H25B H 0.1688 0.5125 0.5624 0.026 Uiso 1 1 calc R . .
C26 C 0.3347(6) 0.5926(4) 0.6164(3) 0.0272(10) Uani 1 1 d . . .
H26A H 0.4632 0.5819 0.6120 0.033 Uiso 1 1 calc R . .
H26B H 0.3069 0.5653 0.6736 0.033 Uiso 1 1 calc R . .
C27 C 0.2195(5) 0.7471(4) 0.5913(2) 0.0196(8) Uani 1 1 d . . .
O7 O 0.3772(4) 0.1653(3) 0.3498(2) 0.0290(7) Uani 1 1 d D . .
H7A H 0.408(7) 0.124(5) 0.307(2) 0.035 Uiso 1 1 d D . .
H7B H 0.459(5) 0.185(6) 0.368(3) 0.035 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O5 2.420(3) 2_566 ?
Pr1 O2 2.493(3) 2_556 ?
Pr1 O1 2.497(3) . ?
Pr1 O7 2.503(3) . ?
Pr1 O4 2.505(3) . ?
Pr1 O6 2.505(3) 1_545 ?
Pr1 O3 2.543(3) 2_656 ?
Pr1 O3 2.598(3) . ?
Pr1 O1 2.681(3) 2_556 ?
Pr1 C22 2.953(4) 2_556 ?
Pr1 Pr1 4.0755(5) 2_556 ?
N1 C1 1.318(8) . ?
N1 C5 1.332(8) . ?
N2 C10 1.338(6) . ?
N2 C6 1.341(6) . ?
N3 C15 1.283(10) . ?
N3 C11 1.331(9) . ?
O1 C22 1.276(5) . ?
O1 Pr1 2.681(3) 2_556 ?
O2 C22 1.241(5) . ?
O2 Pr1 2.493(3) 2_556 ?
O3 C23 1.285(5) . ?
O3 Pr1 2.543(3) 2_656 ?
O4 C23 1.237(5) . ?
O5 C27 1.245(5) . ?
O5 Pr1 2.420(3) 2_566 ?
O6 C27 1.263(5) . ?
O6 Pr1 2.505(3) 1_565 ?
C1 C2 1.387(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(7) . ?
C3 C6 1.483(6) . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.393(6) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(6) . ?
C8 C16 1.499(6) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9300 . ?
C10 C13 1.495(6) . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(8) . ?
C14 C15 1.382(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.402(6) . ?
C16 C17 1.407(6) . ?
C17 C18 1.372(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.500(6) . ?
C22 Pr1 2.953(4) 2_556 ?
C23 C24 1.511(6) . ?
C24 C25 1.525(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.522(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.525(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O7 H7A 0.85(2) . ?
O7 H7B 0.82(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Pr1 O2 78.84(10) 2_566 2_556 ?
O5 Pr1 O1 71.79(10) 2_566 . ?
O2 Pr1 O1 124.22(9) 2_556 . ?
O5 Pr1 O7 82.79(10) 2_566 . ?
O2 Pr1 O7 72.48(10) 2_556 . ?
O1 Pr1 O7 144.30(10) . . ?
O5 Pr1 O4 75.73(10) 2_566 . ?
O2 Pr1 O4 136.92(10) 2_556 . ?
O1 Pr1 O4 79.24(10) . . ?
O7 Pr1 O4 70.31(10) . . ?
O5 Pr1 O6 135.79(9) 2_566 1_545 ?
O2 Pr1 O6 98.84(10) 2_556 1_545 ?
O1 Pr1 O6 73.84(10) . 1_545 ?
O7 Pr1 O6 139.23(10) . 1_545 ?
O4 Pr1 O6 123.57(10) . 1_545 ?
O5 Pr1 O3 148.00(10) 2_566 2_656 ?
O2 Pr1 O3 76.74(10) 2_556 2_656 ?
O1 Pr1 O3 139.85(9) . 2_656 ?
O7 Pr1 O3 70.36(10) . 2_656 ?
O4 Pr1 O3 109.52(9) . 2_656 ?
O6 Pr1 O3 68.88(9) 1_545 2_656 ?
O5 Pr1 O3 126.31(9) 2_566 . ?
O2 Pr1 O3 142.11(9) 2_556 . ?
O1 Pr1 O3 92.61(9) . . ?
O7 Pr1 O3 82.46(10) . . ?
O4 Pr1 O3 50.70(9) . . ?
O6 Pr1 O3 81.83(9) 1_545 . ?
O3 Pr1 O3 68.16(10) 2_656 . ?
O5 Pr1 O1 73.27(9) 2_566 2_556 ?
O2 Pr1 O1 49.96(9) 2_556 2_556 ?
O1 Pr1 O1 76.24(10) . 2_556 ?
O7 Pr1 O1 120.38(10) . 2_556 ?
O4 Pr1 O1 145.12(9) . 2_556 ?
O6 Pr1 O1 72.21(9) 1_545 2_556 ?
O3 Pr1 O1 105.23(9) 2_656 2_556 ?
O3 Pr1 O1 153.67(9) . 2_556 ?
O5 Pr1 C22 76.79(10) 2_566 2_556 ?
O2 Pr1 C22 24.52(10) 2_556 2_556 ?
O1 Pr1 C22 101.40(10) . 2_556 ?
O7 Pr1 C22 96.54(11) . 2_556 ?
O4 Pr1 C22 150.76(10) . 2_556 ?
O6 Pr1 C22 83.70(10) 1_545 2_556 ?
O3 Pr1 C22 89.00(10) 2_656 2_556 ?
O3 Pr1 C22 156.19(10) . 2_556 ?
O1 Pr1 C22 25.61(10) 2_556 2_556 ?
O5 Pr1 Pr1 67.62(6) 2_566 2_556 ?
O2 Pr1 Pr1 85.49(7) 2_556 2_556 ?
O1 Pr1 Pr1 39.72(6) . 2_556 ?
O7 Pr1 Pr1 146.12(8) . 2_556 ?
O4 Pr1 Pr1 115.17(7) . 2_556 ?
O6 Pr1 Pr1 68.19(7) 1_545 2_556 ?
O3 Pr1 Pr1 129.88(6) 2_656 2_556 ?
O3 Pr1 Pr1 128.14(7) . 2_556 ?
O1 Pr1 Pr1 36.52(6) 2_556 2_556 ?
C22 Pr1 Pr1 61.83(8) 2_556 2_556 ?
C1 N1 C5 115.5(5) . . ?
C10 N2 C6 118.4(4) . . ?
C15 N3 C11 115.0(6) . . ?
C22 O1 Pr1 163.2(3) . . ?
C22 O1 Pr1 89.2(2) . 2_556 ?
Pr1 O1 Pr1 103.76(10) . 2_556 ?
C22 O2 Pr1 99.0(2) . 2_556 ?
C23 O3 Pr1 138.0(2) . 2_656 ?
C23 O3 Pr1 91.7(2) . . ?
Pr1 O3 Pr1 111.84(10) 2_656 . ?
C23 O4 Pr1 97.3(2) . . ?
C27 O5 Pr1 139.5(3) . 2_566 ?
C27 O6 Pr1 133.7(2) . 1_565 ?
N1 C1 C2 125.1(6) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 116.7(5) . . ?
C2 C3 C6 121.7(4) . . ?
C4 C3 C6 121.6(4) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 124.4(5) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C3 116.4(4) . . ?
C7 C6 C3 121.9(4) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 C16 119.1(4) . . ?
C9 C8 C16 122.7(4) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.2(4) . . ?
N2 C10 C13 114.4(4) . . ?
C9 C10 C13 122.1(4) . . ?
N3 C11 C12 123.6(6) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 115.4(5) . . ?
C14 C13 C10 119.8(5) . . ?
C12 C13 C10 124.6(4) . . ?
C13 C14 C15 119.9(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 125.5(7) . . ?
N3 C15 H15 117.2 . . ?
C14 C15 H15 117.2 . . ?
C21 C16 C17 117.5(4) . . ?
C21 C16 C8 126.0(4) . . ?
C17 C16 C8 116.4(4) . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.6(4) . . ?
C20 C21 C22 116.4(4) . . ?
C16 C21 C22 123.6(4) . . ?
O2 C22 O1 121.1(4) . . ?
O2 C22 C21 119.5(4) . . ?
O1 C22 C21 119.2(4) . . ?
O2 C22 Pr1 56.5(2) . 2_556 ?
O1 C22 Pr1 65.2(2) . 2_556 ?
C21 C22 Pr1 167.0(3) . 2_556 ?
O4 C23 O3 120.2(4) . . ?
O4 C23 C24 120.8(4) . . ?
O3 C23 C24 119.0(4) . . ?
C23 C24 C25 113.1(4) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 112.3(3) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 111.7(3) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
O5 C27 O6 125.0(3) . . ?
O5 C27 C26 117.1(4) . . ?
O6 C27 C26 117.8(4) . . ?
Pr1 O7 H7A 116(4) . . ?
Pr1 O7 H7B 110(4) . . ?
H7A O7 H7B 114(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Pr1 O1 C22 -144.2(9) 2_566 . . . ?
O2 Pr1 O1 C22 153.8(9) 2_556 . . . ?
O7 Pr1 O1 C22 -97.4(9) . . . . ?
O4 Pr1 O1 C22 -65.8(9) . . . . ?
O6 Pr1 O1 C22 64.1(9) 1_545 . . . ?
O3 Pr1 O1 C22 41.8(9) 2_656 . . . ?
O3 Pr1 O1 C22 -16.7(9) . . . . ?
O1 Pr1 O1 C22 139.2(9) 2_556 . . . ?
C22 Pr1 O1 C22 144.0(8) 2_556 . . . ?
Pr1 Pr1 O1 C22 139.2(9) 2_556 . . . ?
O5 Pr1 O1 Pr1 76.62(11) 2_566 . . 2_556 ?
O2 Pr1 O1 Pr1 14.65(15) 2_556 . . 2_556 ?
O7 Pr1 O1 Pr1 123.45(16) . . . 2_556 ?
O4 Pr1 O1 Pr1 154.99(11) . . . 2_556 ?
O6 Pr1 O1 Pr1 -75.14(10) 1_545 . . 2_556 ?
O3 Pr1 O1 Pr1 -97.43(14) 2_656 . . 2_556 ?
O3 Pr1 O1 Pr1 -155.86(10) . . . 2_556 ?
O1 Pr1 O1 Pr1 0.0 2_556 . . 2_556 ?
C22 Pr1 O1 Pr1 4.79(12) 2_556 . . 2_556 ?
O5 Pr1 O3 C23 -2.7(3) 2_566 . . . ?
O2 Pr1 O3 C23 120.9(2) 2_556 . . . ?
O1 Pr1 O3 C23 -72.0(2) . . . . ?
O7 Pr1 O3 C23 72.5(2) . . . . ?
O4 Pr1 O3 C23 1.8(2) . . . . ?
O6 Pr1 O3 C23 -145.2(2) 1_545 . . . ?
O3 Pr1 O3 C23 144.3(3) 2_656 . . . ?
O1 Pr1 O3 C23 -135.6(2) 2_556 . . . ?
C22 Pr1 O3 C23 161.6(3) 2_556 . . . ?
Pr1 Pr1 O3 C23 -91.4(2) 2_556 . . . ?
O5 Pr1 O3 Pr1 -147.06(10) 2_566 . . 2_656 ?
O2 Pr1 O3 Pr1 -23.5(2) 2_556 . . 2_656 ?
O1 Pr1 O3 Pr1 143.71(11) . . . 2_656 ?
O7 Pr1 O3 Pr1 -71.81(12) . . . 2_656 ?
O4 Pr1 O3 Pr1 -142.48(17) . . . 2_656 ?
O6 Pr1 O3 Pr1 70.45(11) 1_545 . . 2_656 ?
O3 Pr1 O3 Pr1 0.0 2_656 . . 2_656 ?
O1 Pr1 O3 Pr1 80.1(2) 2_556 . . 2_656 ?
C22 Pr1 O3 Pr1 17.3(3) 2_556 . . 2_656 ?
Pr1 Pr1 O3 Pr1 124.30(8) 2_556 . . 2_656 ?
O5 Pr1 O4 C23 174.3(3) 2_566 . . . ?
O2 Pr1 O4 C23 -130.1(2) 2_556 . . . ?
O1 Pr1 O4 C23 100.5(3) . . . . ?
O7 Pr1 O4 C23 -98.4(3) . . . . ?
O6 Pr1 O4 C23 38.3(3) 1_545 . . . ?
O3 Pr1 O4 C23 -38.8(3) 2_656 . . . ?
O3 Pr1 O4 C23 -1.9(2) . . . . ?
O1 Pr1 O4 C23 146.4(2) 2_556 . . . ?
C22 Pr1 O4 C23 -165.3(2) 2_556 . . . ?
Pr1 Pr1 O4 C23 117.9(2) 2_556 . . . ?
C5 N1 C1 C2 -1.6(10) . . . . ?
N1 C1 C2 C3 0.4(10) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C1 C2 C3 C6 -175.7(5) . . . . ?
C2 C3 C4 C5 -3.0(8) . . . . ?
C6 C3 C4 C5 174.6(5) . . . . ?
C1 N1 C5 C4 0.3(9) . . . . ?
C3 C4 C5 N1 2.0(10) . . . . ?
C10 N2 C6 C7 -0.9(7) . . . . ?
C10 N2 C6 C3 -176.6(4) . . . . ?
C2 C3 C6 N2 176.0(5) . . . . ?
C4 C3 C6 N2 -1.5(7) . . . . ?
C2 C3 C6 C7 0.2(7) . . . . ?
C4 C3 C6 C7 -177.3(5) . . . . ?
N2 C6 C7 C8 -1.4(7) . . . . ?
C3 C6 C7 C8 174.1(4) . . . . ?
C6 C7 C8 C9 2.6(7) . . . . ?
C6 C7 C8 C16 -170.5(4) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C16 C8 C9 C10 171.3(4) . . . . ?
C6 N2 C10 C9 2.0(7) . . . . ?
C6 N2 C10 C13 176.5(4) . . . . ?
C8 C9 C10 N2 -0.7(7) . . . . ?
C8 C9 C10 C13 -174.9(4) . . . . ?
C15 N3 C11 C12 -3.7(14) . . . . ?
N3 C11 C12 C13 1.8(13) . . . . ?
C11 C12 C13 C14 -0.3(11) . . . . ?
C11 C12 C13 C10 174.7(6) . . . . ?
N2 C10 C13 C14 0.4(8) . . . . ?
C9 C10 C13 C14 175.1(6) . . . . ?
N2 C10 C13 C12 -174.4(6) . . . . ?
C9 C10 C13 C12 0.3(8) . . . . ?
C12 C13 C14 C15 1.0(13) . . . . ?
C10 C13 C14 C15 -174.3(8) . . . . ?
C11 N3 C15 C14 4.4(17) . . . . ?
C13 C14 C15 N3 -3.3(18) . . . . ?
C7 C8 C16 C21 -142.8(5) . . . . ?
C9 C8 C16 C21 44.4(7) . . . . ?
C7 C8 C16 C17 39.9(6) . . . . ?
C9 C8 C16 C17 -132.9(5) . . . . ?
C21 C16 C17 C18 2.5(8) . . . . ?
C8 C16 C17 C18 -180.0(5) . . . . ?
C16 C17 C18 C19 -1.3(9) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C18 C19 C20 C21 2.7(8) . . . . ?
C19 C20 C21 C16 -1.6(7) . . . . ?
C19 C20 C21 C22 171.8(4) . . . . ?
C17 C16 C21 C20 -1.0(7) . . . . ?
C8 C16 C21 C20 -178.3(4) . . . . ?
C17 C16 C21 C22 -173.9(4) . . . . ?
C8 C16 C21 C22 8.8(7) . . . . ?
Pr1 O2 C22 O1 -9.7(4) 2_556 . . . ?
Pr1 O2 C22 C21 165.4(3) 2_556 . . . ?
Pr1 O1 C22 O2 -131.7(8) . . . . ?
Pr1 O1 C22 O2 8.9(4) 2_556 . . . ?
Pr1 O1 C22 C21 53.2(10) . . . . ?
Pr1 O1 C22 C21 -166.2(3) 2_556 . . . ?
Pr1 O1 C22 Pr1 -140.6(9) . . . 2_556 ?
C20 C21 C22 O2 -138.0(4) . . . . ?
C16 C21 C22 O2 35.1(6) . . . . ?
C20 C21 C22 O1 37.2(5) . . . . ?
C16 C21 C22 O1 -149.7(4) . . . . ?
C20 C21 C22 Pr1 -69.4(13) . . . 2_556 ?
C16 C21 C22 Pr1 103.7(12) . . . 2_556 ?
Pr1 O4 C23 O3 3.5(4) . . . . ?
Pr1 O4 C23 C24 -174.7(3) . . . . ?
Pr1 O3 C23 O4 122.7(4) 2_656 . . . ?
Pr1 O3 C23 O4 -3.4(4) . . . . ?
Pr1 O3 C23 C24 -59.1(6) 2_656 . . . ?
Pr1 O3 C23 C24 174.9(3) . . . . ?
O4 C23 C24 C25 -11.9(6) . . . . ?
O3 C23 C24 C25 169.9(4) . . . . ?
C23 C24 C25 C26 173.3(4) . . . . ?
C24 C25 C26 C27 -174.8(4) . . . . ?
Pr1 O5 C27 O6 31.8(7) 2_566 . . . ?
Pr1 O5 C27 C26 -149.5(3) 2_566 . . . ?
Pr1 O6 C27 O5 -32.4(6) 1_565 . . . ?
Pr1 O6 C27 C26 148.9(3) 1_565 . . . ?
C25 C26 C27 O5 64.3(5) . . . . ?
C25 C26 C27 O6 -117.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw2013_0m
_database_code_depnum_ccdc_archive 'CCDC 1445076'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H80 Er4 N12 O24'
_chemical_formula_weight         2598.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P43212

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   8.2486(3)
_cell_length_b                   8.2486(3)
_cell_length_c                   65.782(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4475.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.19

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22414
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3945
_reflns_number_gt                3853
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+14.5083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(17)
_refine_ls_number_reflns         3945
_refine_ls_number_parameters     334
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.36368(3) 0.75246(3) 0.134069(4) 0.01730(9) Uani 1 1 d . . .
N1 N 0.8220(7) 1.5177(7) 0.09079(8) 0.0260(13) Uani 1 1 d . . .
N2 N 0.9539(7) 1.0705(7) 0.04264(7) 0.0239(12) Uani 1 1 d . . .
N3 N 1.4048(8) 0.8966(9) -0.00309(10) 0.0451(18) Uani 1 1 d . . .
O1 O 0.4230(5) 0.7300(6) 0.10048(6) 0.0265(10) Uani 1 1 d . . .
O2 O 0.6715(5) 0.8057(5) 0.09082(6) 0.0209(9) Uani 1 1 d . . .
O3 O 0.6673(6) 0.5943(5) 0.13211(7) 0.0263(10) Uani 1 1 d . . .
O4 O 0.5189(5) 0.6340(6) 0.15947(6) 0.0282(10) Uani 1 1 d . . .
O5 O 0.8228(5) 0.0212(6) 0.12392(7) 0.0255(10) Uani 1 1 d . . .
O6 O 0.5820(6) -0.0714(6) 0.13195(7) 0.0360(12) Uani 1 1 d . . .
C1 C 0.7311(9) 1.3902(8) 0.09545(10) 0.0294(15) Uani 1 1 d . . .
H1 H 0.6700 1.3934 0.1073 0.035 Uiso 1 1 calc R . .
C2 C 0.7230(8) 1.2523(9) 0.08343(9) 0.0287(14) Uani 1 1 d . . .
H2 H 0.6611 1.1638 0.0875 0.034 Uiso 1 1 calc R . .
C3 C 0.8090(7) 1.2482(9) 0.06513(8) 0.0213(12) Uani 1 1 d . . .
C4 C 0.8950(8) 1.3862(8) 0.05979(10) 0.0243(14) Uani 1 1 d . . .
H4 H 0.9488 1.3914 0.0474 0.029 Uiso 1 1 calc R . .
C5 C 0.9001(8) 1.5159(8) 0.07304(10) 0.0256(14) Uani 1 1 d . . .
H5 H 0.9609 1.6064 0.0694 0.031 Uiso 1 1 calc R . .
C6 C 0.8171(8) 1.0957(7) 0.05351(9) 0.0216(14) Uani 1 1 d . . .
C7 C 0.6935(7) 0.9816(8) 0.05457(9) 0.0206(13) Uani 1 1 d . . .
H7 H 0.5965 1.0071 0.0610 0.025 Uiso 1 1 calc R . .
C8 C 0.7149(8) 0.8301(7) 0.04601(9) 0.0211(14) Uani 1 1 d . . .
C9 C 0.8581(8) 0.8025(8) 0.03526(9) 0.0236(14) Uani 1 1 d . . .
H9 H 0.8776 0.7021 0.0293 0.028 Uiso 1 1 calc R . .
C10 C 0.9711(8) 0.9265(8) 0.03353(9) 0.0228(13) Uani 1 1 d . . .
C11 C 1.3832(12) 1.0089(13) 0.01129(14) 0.064(3) Uani 1 1 d . . .
H11 H 1.4642 1.0861 0.0130 0.077 Uiso 1 1 calc R . .
C12 C 1.2479(12) 1.0184(11) 0.02388(14) 0.057(2) Uani 1 1 d . . .
H12 H 1.2427 1.0969 0.0340 0.068 Uiso 1 1 calc R . .
C13 C 1.1215(8) 0.9110(8) 0.02129(9) 0.0252(14) Uani 1 1 d . . .
C14 C 1.1419(9) 0.7948(9) 0.00621(11) 0.0351(17) Uani 1 1 d . . .
H14 H 1.0612 0.7186 0.0037 0.042 Uiso 1 1 calc R . .
C15 C 1.2838(9) 0.7941(9) -0.00498(11) 0.040(2) Uani 1 1 d . . .
H15 H 1.2946 0.7135 -0.0148 0.048 Uiso 1 1 calc R . .
C16 C 0.5877(8) 0.7034(7) 0.04821(9) 0.0213(14) Uani 1 1 d . . .
C17 C 0.5506(8) 0.6091(8) 0.03139(10) 0.0269(15) Uani 1 1 d U . .
H17 H 0.6115 0.6226 0.0196 0.032 Uiso 1 1 calc R . .
C18 C 0.4284(9) 0.4974(10) 0.03138(10) 0.0365(18) Uani 1 1 d . . .
H18 H 0.4070 0.4373 0.0197 0.044 Uiso 1 1 calc R . .
C19 C 0.3377(10) 0.4739(11) 0.04849(11) 0.0416(19) Uani 1 1 d . . .
H19 H 0.2536 0.3988 0.0485 0.050 Uiso 1 1 calc R . .
C20 C 0.3722(9) 0.5632(9) 0.06577(10) 0.0317(16) Uani 1 1 d . . .
H20 H 0.3100 0.5471 0.0774 0.038 Uiso 1 1 calc R . .
C21 C 0.4978(7) 0.6768(7) 0.06626(8) 0.0169(12) Uani 1 1 d . . .
C22 C 0.5343(7) 0.7457(8) 0.08717(8) 0.0170(11) Uani 1 1 d . . .
C23 C 0.6339(7) 0.5610(6) 0.15095(8) 0.0124(11) Uani 1 1 d U . .
C24 C 0.7333(8) 0.4413(7) 0.16208(8) 0.0198(12) Uani 1 1 d . . .
H24A H 0.6710 0.4012 0.1735 0.024 Uiso 1 1 calc R . .
H24B H 0.8282 0.4958 0.1675 0.024 Uiso 1 1 calc R . .
C25 C 0.7885(7) 0.2984(7) 0.14952(10) 0.0234(15) Uani 1 1 d . . .
H25A H 0.8649 0.2343 0.1573 0.028 Uiso 1 1 calc R . .
H25B H 0.8435 0.3372 0.1374 0.028 Uiso 1 1 calc R . .
C26 C 0.6443(8) 0.1916(7) 0.14326(10) 0.0245(14) Uani 1 1 d . . .
H26A H 0.5843 0.1627 0.1554 0.029 Uiso 1 1 calc R . .
H26B H 0.5726 0.2555 0.1347 0.029 Uiso 1 1 calc R . .
C27 C 0.6863(9) 0.0394(8) 0.13215(10) 0.0270(15) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.271(4) . ?
Er1 O3 2.314(5) 5_465 ?
Er1 O6 2.318(5) 1_565 ?
Er1 O4 2.321(4) . ?
Er1 O2 2.339(4) 5_465 ?
Er1 O5 2.342(5) 5_455 ?
Er1 N1 2.539(5) 5_475 ?
Er1 O3 2.827(5) . ?
N1 C1 1.328(8) . ?
N1 C5 1.334(8) . ?
N1 Er1 2.539(5) 5_575 ?
N2 C10 1.338(8) . ?
N2 C6 1.352(8) . ?
N3 C15 1.314(10) . ?
N3 C11 1.336(11) . ?
O1 C22 1.275(7) . ?
O2 C22 1.258(7) . ?
O2 Er1 2.339(4) 5_565 ?
O3 C23 1.299(7) . ?
O3 Er1 2.314(5) 5_565 ?
O4 C23 1.256(7) . ?
O5 C27 1.258(8) . ?
O5 Er1 2.342(5) 5 ?
O6 C27 1.256(8) . ?
O6 Er1 2.318(5) 1_545 ?
C1 C2 1.387(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.398(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(9) . ?
C3 C6 1.473(9) . ?
C4 C5 1.381(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.390(9) . ?
C7 C8 1.381(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(9) . ?
C8 C16 1.488(8) . ?
C9 C10 1.389(9) . ?
C9 H9 0.9300 . ?
C10 C13 1.485(9) . ?
C11 C12 1.392(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(9) . ?
C14 C15 1.383(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.387(9) . ?
C16 C21 1.417(8) . ?
C17 C18 1.366(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.518(8) . ?
C23 C24 1.478(8) . ?
C24 C25 1.510(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.536(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.493(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O3 75.39(16) . 5_465 ?
O1 Er1 O6 79.93(17) . 1_565 ?
O3 Er1 O6 100.01(17) 5_465 1_565 ?
O1 Er1 O4 123.19(15) . . ?
O3 Er1 O4 161.32(16) 5_465 . ?
O6 Er1 O4 83.02(18) 1_565 . ?
O1 Er1 O2 144.72(15) . 5_465 ?
O3 Er1 O2 87.85(16) 5_465 5_465 ?
O6 Er1 O2 134.24(16) 1_565 5_465 ?
O4 Er1 O2 77.24(15) . 5_465 ?
O1 Er1 O5 74.57(17) . 5_455 ?
O3 Er1 O5 108.81(16) 5_465 5_455 ?
O6 Er1 O5 134.62(17) 1_565 5_455 ?
O4 Er1 O5 80.53(17) . 5_455 ?
O2 Er1 O5 82.13(15) 5_465 5_455 ?
O1 Er1 N1 136.38(17) . 5_475 ?
O3 Er1 N1 78.28(17) 5_465 5_475 ?
O6 Er1 N1 71.12(18) 1_565 5_475 ?
O4 Er1 N1 85.42(17) . 5_475 ?
O2 Er1 N1 66.52(16) 5_465 5_475 ?
O5 Er1 N1 147.81(16) 5_455 5_475 ?
O1 Er1 O3 74.16(15) . . ?
O3 Er1 O3 148.36(8) 5_465 . ?
O6 Er1 O3 66.31(17) 1_565 . ?
O4 Er1 O3 49.44(14) . . ?
O2 Er1 O3 122.54(14) 5_465 . ?
O5 Er1 O3 70.89(14) 5_455 . ?
N1 Er1 O3 119.62(16) 5_475 . ?
C1 N1 C5 117.8(6) . . ?
C1 N1 Er1 121.2(4) . 5_575 ?
C5 N1 Er1 120.8(4) . 5_575 ?
C10 N2 C6 117.5(6) . . ?
C15 N3 C11 114.3(7) . . ?
C22 O1 Er1 144.6(4) . . ?
C22 O2 Er1 131.6(4) . 5_565 ?
C23 O3 Er1 134.7(4) . 5_565 ?
C23 O3 Er1 82.3(3) . . ?
Er1 O3 Er1 112.90(16) 5_565 . ?
C23 O4 Er1 107.3(3) . . ?
C27 O5 Er1 109.9(4) . 5 ?
C27 O6 Er1 171.2(5) . 1_545 ?
N1 C1 C2 123.0(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.1(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 C6 123.1(5) . . ?
C2 C3 C6 119.4(6) . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 122.3(6) . . ?
N2 C6 C3 116.3(6) . . ?
C7 C6 C3 121.3(6) . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 117.5(6) . . ?
C7 C8 C16 120.4(6) . . ?
C9 C8 C16 122.1(6) . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 123.1(6) . . ?
N2 C10 C13 114.1(6) . . ?
C9 C10 C13 122.8(6) . . ?
N3 C11 C12 124.6(8) . . ?
N3 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C13 C12 C11 119.7(8) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 116.1(7) . . ?
C12 C13 C10 120.6(6) . . ?
C14 C13 C10 123.2(6) . . ?
C15 C14 C13 119.0(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 126.2(7) . . ?
N3 C15 H15 116.9 . . ?
C14 C15 H15 116.9 . . ?
C17 C16 C21 117.8(6) . . ?
C17 C16 C8 118.2(6) . . ?
C21 C16 C8 124.0(5) . . ?
C18 C17 C16 122.8(6) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.3(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 121.9(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.2(5) . . ?
C20 C21 C22 114.8(5) . . ?
C16 C21 C22 126.7(5) . . ?
O2 C22 O1 123.8(5) . . ?
O2 C22 C21 119.9(5) . . ?
O1 C22 C21 116.2(5) . . ?
O4 C23 O3 119.0(5) . . ?
O4 C23 C24 121.2(5) . . ?
O3 C23 C24 119.8(5) . . ?
C23 C24 C25 114.7(5) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 111.1(5) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 115.7(6) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
O6 C27 O5 121.4(6) . . ?
O6 C27 C26 117.3(7) . . ?
O5 C27 C26 121.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Er1 O1 C22 127.1(7) 5_465 . . . ?
O6 Er1 O1 C22 23.9(7) 1_565 . . . ?
O4 Er1 O1 C22 -50.9(8) . . . . ?
O2 Er1 O1 C22 -168.8(6) 5_465 . . . ?
O5 Er1 O1 C22 -118.2(7) 5_455 . . . ?
N1 Er1 O1 C22 72.4(8) 5_475 . . . ?
O3 Er1 O1 C22 -44.2(7) . . . . ?
O1 Er1 O3 C23 -164.9(3) . . . . ?
O3 Er1 O3 C23 178.9(3) 5_465 . . . ?
O6 Er1 O3 C23 109.4(3) 1_565 . . . ?
O4 Er1 O3 C23 7.8(3) . . . . ?
O2 Er1 O3 C23 -19.2(4) 5_465 . . . ?
O5 Er1 O3 C23 -86.1(3) 5_455 . . . ?
N1 Er1 O3 C23 60.4(4) 5_475 . . . ?
O1 Er1 O3 Er1 59.6(2) . . . 5_565 ?
O3 Er1 O3 Er1 43.4(2) 5_465 . . 5_565 ?
O6 Er1 O3 Er1 -26.11(18) 1_565 . . 5_565 ?
O4 Er1 O3 Er1 -127.7(3) . . . 5_565 ?
O2 Er1 O3 Er1 -154.70(17) 5_465 . . 5_565 ?
O5 Er1 O3 Er1 138.4(2) 5_455 . . 5_565 ?
N1 Er1 O3 Er1 -75.1(2) 5_475 . . 5_565 ?
O1 Er1 O4 C23 0.1(5) . . . . ?
O3 Er1 O4 C23 -173.7(4) 5_465 . . . ?
O6 Er1 O4 C23 -73.0(4) 1_565 . . . ?
O2 Er1 O4 C23 148.5(4) 5_465 . . . ?
O5 Er1 O4 C23 64.5(4) 5_455 . . . ?
N1 Er1 O4 C23 -144.5(4) 5_475 . . . ?
O3 Er1 O4 C23 -8.4(3) . . . . ?
C5 N1 C1 C2 4.5(10) . . . . ?
Er1 N1 C1 C2 -170.8(5) 5_575 . . . ?
N1 C1 C2 C3 -2.5(11) . . . . ?
C1 C2 C3 C4 -1.7(10) . . . . ?
C1 C2 C3 C6 172.7(6) . . . . ?
C2 C3 C4 C5 3.8(9) . . . . ?
C6 C3 C4 C5 -170.4(6) . . . . ?
C1 N1 C5 C4 -2.3(10) . . . . ?
Er1 N1 C5 C4 173.0(5) 5_575 . . . ?
C3 C4 C5 N1 -1.9(10) . . . . ?
C10 N2 C6 C7 -3.3(9) . . . . ?
C10 N2 C6 C3 173.7(6) . . . . ?
C4 C3 C6 N2 25.6(9) . . . . ?
C2 C3 C6 N2 -148.4(6) . . . . ?
C4 C3 C6 C7 -157.4(6) . . . . ?
C2 C3 C6 C7 28.6(9) . . . . ?
N2 C6 C7 C8 6.6(9) . . . . ?
C3 C6 C7 C8 -170.3(6) . . . . ?
C6 C7 C8 C9 -4.5(9) . . . . ?
C6 C7 C8 C16 176.0(6) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C16 C8 C9 C10 179.2(6) . . . . ?
C6 N2 C10 C9 -1.8(10) . . . . ?
C6 N2 C10 C13 177.8(6) . . . . ?
C8 C9 C10 N2 3.6(10) . . . . ?
C8 C9 C10 C13 -176.0(6) . . . . ?
C15 N3 C11 C12 1.6(16) . . . . ?
N3 C11 C12 C13 -2.9(18) . . . . ?
C11 C12 C13 C14 1.9(14) . . . . ?
C11 C12 C13 C10 -175.5(9) . . . . ?
N2 C10 C13 C12 16.4(10) . . . . ?
C9 C10 C13 C12 -163.9(8) . . . . ?
N2 C10 C13 C14 -160.8(7) . . . . ?
C9 C10 C13 C14 18.9(11) . . . . ?
C12 C13 C14 C15 -0.1(12) . . . . ?
C10 C13 C14 C15 177.3(7) . . . . ?
C11 N3 C15 C14 0.5(14) . . . . ?
C13 C14 C15 N3 -1.2(13) . . . . ?
C7 C8 C16 C17 138.0(6) . . . . ?
C9 C8 C16 C17 -41.4(9) . . . . ?
C7 C8 C16 C21 -39.6(9) . . . . ?
C9 C8 C16 C21 140.9(7) . . . . ?
C21 C16 C17 C18 2.4(10) . . . . ?
C8 C16 C17 C18 -175.4(7) . . . . ?
C16 C17 C18 C19 -0.5(13) . . . . ?
C17 C18 C19 C20 -0.6(13) . . . . ?
C18 C19 C20 C21 -0.2(13) . . . . ?
C19 C20 C21 C16 2.1(11) . . . . ?
C19 C20 C21 C22 -171.6(7) . . . . ?
C17 C16 C21 C20 -3.1(10) . . . . ?
C8 C16 C21 C20 174.6(6) . . . . ?
C17 C16 C21 C22 169.7(6) . . . . ?
C8 C16 C21 C22 -12.6(10) . . . . ?
Er1 O2 C22 O1 51.5(9) 5_565 . . . ?
Er1 O2 C22 C21 -124.4(5) 5_565 . . . ?
Er1 O1 C22 O2 -7.5(12) . . . . ?
Er1 O1 C22 C21 168.6(5) . . . . ?
C20 C21 C22 O2 157.3(6) . . . . ?
C16 C21 C22 O2 -15.7(10) . . . . ?
C20 C21 C22 O1 -18.9(8) . . . . ?
C16 C21 C22 O1 168.1(6) . . . . ?
Er1 O4 C23 O3 16.0(6) . . . . ?
Er1 O4 C23 C24 -165.4(4) . . . . ?
Er1 O3 C23 O4 102.2(6) 5_565 . . . ?
Er1 O3 C23 O4 -12.6(5) . . . . ?
Er1 O3 C23 C24 -76.5(7) 5_565 . . . ?
Er1 O3 C23 C24 168.8(5) . . . . ?
O4 C23 C24 C25 144.2(6) . . . . ?
O3 C23 C24 C25 -37.2(8) . . . . ?
C23 C24 C25 C26 -67.1(7) . . . . ?
C24 C25 C26 C27 -175.4(5) . . . . ?
Er1 O6 C27 O5 -177(100) 1_545 . . . ?
Er1 O6 C27 C26 6(4) 1_545 . . . ?
Er1 O5 C27 O6 -12.5(8) 5 . . . ?
Er1 O5 C27 C26 165.1(5) 5 . . . ?
C25 C26 C27 O6 159.9(6) . . . . ?
C25 C26 C27 O5 -17.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1270_0m
_database_code_depnum_ccdc_archive 'CCDC 1445077'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H44 N6 Nd2 O12'
_chemical_formula_weight         1281.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9590(6)
_cell_length_b                   11.0509(7)
_cell_length_c                   14.1615(9)
_cell_angle_alpha                81.5070(10)
_cell_angle_beta                 76.9960(10)
_cell_angle_gamma                67.6830(10)
_cell_volume                     1260.76(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4233
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.70

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6321
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4383
_reflns_number_gt                4139
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0178P)²+0.5949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4383
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.775994(17) -0.009052(14) 0.558647(11) 0.01992(6) Uani 1 1 d . . .
N1 N 0.5874(3) 0.0083(3) 0.73519(19) 0.0343(6) Uani 1 1 d . . .
N2 N 0.1301(3) 0.1213(3) 1.02852(18) 0.0333(6) Uani 1 1 d . . .
N3 N -0.3621(5) 0.4979(4) 1.1545(3) 0.0715(11) Uani 1 1 d . . .
O1 O 0.1493(3) -0.1203(2) 1.35048(15) 0.0322(5) Uani 1 1 d . . .
O2 O -0.0900(3) -0.1441(2) 1.42068(15) 0.0355(5) Uani 1 1 d . . .
O3 O 0.9063(2) 0.11712(18) 0.43864(15) 0.0288(5) Uani 1 1 d . . .
O4 O 1.0711(2) 0.2103(2) 0.34910(16) 0.0339(5) Uani 1 1 d . . .
O5 O 0.4558(3) 0.8288(2) 0.47623(17) 0.0358(5) Uani 1 1 d . . .
O6 O 0.6025(3) 0.8711(2) 0.56500(16) 0.0336(5) Uani 1 1 d . . .
C1 C 0.6186(4) -0.0909(4) 0.8020(2) 0.0405(8) Uani 1 1 d . . .
H1 H 0.7157 -0.1625 0.7887 0.049 Uiso 1 1 calc R . .
C2 C 0.5158(4) -0.0944(3) 0.8900(2) 0.0401(8) Uani 1 1 d . . .
H2 H 0.5446 -0.1670 0.9340 0.048 Uiso 1 1 calc R . .
C3 C 0.3704(4) 0.0092(3) 0.9132(2) 0.0323(7) Uani 1 1 d . . .
C4 C 0.3389(5) 0.1136(4) 0.8444(3) 0.0549(11) Uani 1 1 d . . .
H4 H 0.2432 0.1867 0.8560 0.066 Uiso 1 1 calc R . .
C5 C 0.4489(5) 0.1095(4) 0.7590(3) 0.0576(11) Uani 1 1 d . . .
H5 H 0.4252 0.1822 0.7149 0.069 Uiso 1 1 calc R . .
C6 C 0.2492(4) 0.0055(3) 1.0041(2) 0.0314(7) Uani 1 1 d . . .
C7 C 0.2550(4) -0.1117(3) 1.0568(2) 0.0326(7) Uani 1 1 d . . .
H7 H 0.3415 -0.1888 1.0390 0.039 Uiso 1 1 calc R . .
C8 C 0.1324(4) -0.1146(3) 1.1360(2) 0.0292(7) Uani 1 1 d . . .
C9 C 0.0098(4) 0.0053(3) 1.1611(2) 0.0314(7) Uani 1 1 d . . .
H9 H -0.0743 0.0086 1.2141 0.038 Uiso 1 1 calc R . .
C10 C 0.0138(4) 0.1195(3) 1.1067(2) 0.0307(7) Uani 1 1 d . . .
C11 C -0.2088(6) 0.4829(4) 1.1173(3) 0.0634(12) Uani 1 1 d . . .
H11 H -0.1824 0.5579 1.1005 0.076 Uiso 1 1 calc R . .
C12 C -0.0840(5) 0.3632(3) 1.1014(3) 0.0474(9) Uani 1 1 d . . .
H12 H 0.0220 0.3588 1.0731 0.057 Uiso 1 1 calc R . .
C13 C -0.1182(4) 0.2496(3) 1.1281(2) 0.0346(7) Uani 1 1 d . . .
C14 C -0.2779(4) 0.2633(4) 1.1699(3) 0.0471(9) Uani 1 1 d . . .
H14 H -0.3068 0.1900 1.1904 0.056 Uiso 1 1 calc R . .
C15 C -0.3945(5) 0.3882(5) 1.1808(3) 0.0630(12) Uani 1 1 d . . .
H15 H -0.5021 0.3961 1.2082 0.076 Uiso 1 1 calc R . .
C16 C 0.1266(4) -0.2422(3) 1.1841(2) 0.0281(7) Uani 1 1 d . . .
C17 C 0.1722(4) -0.3457(3) 1.1248(2) 0.0390(8) Uani 1 1 d . . .
H17 H 0.2122 -0.3340 1.0589 0.047 Uiso 1 1 calc R . .
C18 C 0.1594(4) -0.4648(3) 1.1618(2) 0.0402(8) Uani 1 1 d . . .
H18 H 0.1923 -0.5327 1.1211 0.048 Uiso 1 1 calc R . .
C19 C 0.0977(4) -0.4830(3) 1.2590(2) 0.0384(8) Uani 1 1 d . . .
H19 H 0.0877 -0.5627 1.2842 0.046 Uiso 1 1 calc R . .
C20 C 0.0513(4) -0.3821(3) 1.3180(2) 0.0338(7) Uani 1 1 d . . .
H20 H 0.0071 -0.3939 1.3832 0.041 Uiso 1 1 calc R . .
C21 C 0.0685(3) -0.2623(3) 1.2830(2) 0.0263(6) Uani 1 1 d . . .
C22 C 0.0382(4) -0.1666(3) 1.3567(2) 0.0285(7) Uani 1 1 d . . .
C23 C 0.9285(4) 0.2163(3) 0.3893(2) 0.0245(6) Uani 1 1 d . . .
C24 C 0.7877(4) 0.3448(3) 0.3850(2) 0.0290(7) Uani 1 1 d . . .
H24A H 0.6851 0.3297 0.3965 0.035 Uiso 1 1 calc R . .
H24B H 0.8011 0.3899 0.3213 0.035 Uiso 1 1 calc R . .
C25 C 0.7850(4) 0.4286(3) 0.4629(2) 0.0291(7) Uani 1 1 d . . .
H25A H 0.7480 0.3919 0.5263 0.035 Uiso 1 1 calc R . .
H25B H 0.8960 0.4241 0.4607 0.035 Uiso 1 1 calc R . .
C26 C 0.6748(4) 0.5716(3) 0.4512(2) 0.0299(7) Uani 1 1 d . . .
H26A H 0.7109 0.6087 0.3878 0.036 Uiso 1 1 calc R . .
H26B H 0.5632 0.5768 0.4544 0.036 Uiso 1 1 calc R . .
C27 C 0.6767(4) 0.6509(3) 0.5283(2) 0.0327(7) Uani 1 1 d . . .
H27A H 0.7892 0.6433 0.5251 0.039 Uiso 1 1 calc R . .
H27B H 0.6412 0.6122 0.5913 0.039 Uiso 1 1 calc R . .
C28 C 0.5716(3) 0.7946(3) 0.5228(2) 0.0258(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O5 2.357(2) 2_666 ?
Nd1 O6 2.3755(19) 1_545 ?
Nd1 O1 2.409(2) 2_657 ?
Nd1 O3 2.4161(18) . ?
Nd1 O2 2.435(2) 1_654 ?
Nd1 O4 2.483(2) 2_756 ?
Nd1 O3 2.643(2) 2_756 ?
Nd1 N1 2.671(2) . ?
Nd1 C23 2.928(3) 2_756 ?
Nd1 Nd1 4.0522(4) 2_756 ?
N1 C1 1.325(4) . ?
N1 C5 1.332(4) . ?
N2 C10 1.343(4) . ?
N2 C6 1.350(4) . ?
N3 C11 1.311(5) . ?
N3 C15 1.333(6) . ?
O1 C22 1.263(3) . ?
O1 Nd1 2.409(2) 2_657 ?
O2 C22 1.259(3) . ?
O2 Nd1 2.435(2) 1_456 ?
O3 C23 1.267(3) . ?
O3 Nd1 2.643(2) 2_756 ?
O4 C23 1.257(3) . ?
O4 Nd1 2.483(2) 2_756 ?
O5 C28 1.261(4) . ?
O5 Nd1 2.357(2) 2_666 ?
O6 C28 1.245(3) . ?
O6 Nd1 2.3755(19) 1_565 ?
C1 C2 1.379(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(5) . ?
C3 C6 1.492(4) . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.384(4) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(4) . ?
C8 C16 1.487(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C10 C13 1.494(4) . ?
C11 C12 1.380(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.397(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.503(4) . ?
C23 C24 1.503(4) . ?
C23 Nd1 2.928(3) 2_756 ?
C24 C25 1.532(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.505(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.509(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Nd1 O6 83.16(7) 2_666 1_545 ?
O5 Nd1 O1 92.02(7) 2_666 2_657 ?
O6 Nd1 O1 144.63(7) 1_545 2_657 ?
O5 Nd1 O3 79.48(7) 2_666 . ?
O6 Nd1 O3 137.83(7) 1_545 . ?
O1 Nd1 O3 74.43(7) 2_657 . ?
O5 Nd1 O2 111.49(8) 2_666 1_654 ?
O6 Nd1 O2 77.19(7) 1_545 1_654 ?
O1 Nd1 O2 135.92(7) 2_657 1_654 ?
O3 Nd1 O2 74.07(7) . 1_654 ?
O5 Nd1 O4 156.05(7) 2_666 2_756 ?
O6 Nd1 O4 81.78(7) 1_545 2_756 ?
O1 Nd1 O4 89.57(7) 2_657 2_756 ?
O3 Nd1 O4 123.79(6) . 2_756 ?
O2 Nd1 O4 83.11(7) 1_654 2_756 ?
O5 Nd1 O3 151.05(7) 2_666 2_756 ?
O6 Nd1 O3 124.38(7) 1_545 2_756 ?
O1 Nd1 O3 70.74(7) 2_657 2_756 ?
O3 Nd1 O3 73.64(7) . 2_756 ?
O2 Nd1 O3 71.32(7) 1_654 2_756 ?
O4 Nd1 O3 50.35(6) 2_756 2_756 ?
O5 Nd1 N1 81.17(8) 2_666 . ?
O6 Nd1 N1 72.21(8) 1_545 . ?
O1 Nd1 N1 72.42(7) 2_657 . ?
O3 Nd1 N1 140.69(7) . . ?
O2 Nd1 N1 145.19(7) 1_654 . ?
O4 Nd1 N1 76.55(8) 2_756 . ?
O3 Nd1 N1 113.56(7) 2_756 . ?
O5 Nd1 C23 174.66(7) 2_666 2_756 ?
O6 Nd1 C23 101.40(8) 1_545 2_756 ?
O1 Nd1 C23 82.66(8) 2_657 2_756 ?
O3 Nd1 C23 98.63(7) . 2_756 ?
O2 Nd1 C23 72.50(8) 1_654 2_756 ?
O4 Nd1 C23 25.19(7) 2_756 2_756 ?
O3 Nd1 C23 25.64(7) 2_756 2_756 ?
N1 Nd1 C23 97.51(8) . 2_756 ?
O5 Nd1 Nd1 117.50(5) 2_666 2_756 ?
O6 Nd1 Nd1 144.12(5) 1_545 2_756 ?
O1 Nd1 Nd1 67.96(5) 2_657 2_756 ?
O3 Nd1 Nd1 38.74(5) . 2_756 ?
O2 Nd1 Nd1 68.13(5) 1_654 2_756 ?
O4 Nd1 Nd1 85.15(5) 2_756 2_756 ?
O3 Nd1 Nd1 34.90(4) 2_756 2_756 ?
N1 Nd1 Nd1 136.22(6) . 2_756 ?
C23 Nd1 Nd1 60.10(5) 2_756 2_756 ?
C1 N1 C5 115.5(3) . . ?
C1 N1 Nd1 121.1(2) . . ?
C5 N1 Nd1 123.1(2) . . ?
C10 N2 C6 117.3(3) . . ?
C11 N3 C15 116.3(4) . . ?
C22 O1 Nd1 139.37(19) . 2_657 ?
C22 O2 Nd1 138.01(19) . 1_456 ?
C23 O3 Nd1 159.11(19) . . ?
C23 O3 Nd1 89.85(16) . 2_756 ?
Nd1 O3 Nd1 106.36(7) . 2_756 ?
C23 O4 Nd1 97.63(16) . 2_756 ?
C28 O5 Nd1 142.28(19) . 2_666 ?
C28 O6 Nd1 145.69(19) . 1_565 ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 115.9(3) . . ?
C2 C3 C6 122.2(3) . . ?
C4 C3 C6 121.8(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 124.4(3) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N2 C6 C7 122.5(3) . . ?
N2 C6 C3 116.2(3) . . ?
C7 C6 C3 121.2(3) . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 116.9(3) . . ?
C7 C8 C16 120.1(3) . . ?
C9 C8 C16 122.7(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 123.1(3) . . ?
N2 C10 C13 115.0(3) . . ?
C9 C10 C13 121.8(3) . . ?
N3 C11 C12 124.3(4) . . ?
N3 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 C10 122.9(3) . . ?
C12 C13 C10 119.8(3) . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 124.0(4) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C21 C16 C17 118.3(3) . . ?
C21 C16 C8 124.2(3) . . ?
C17 C16 C8 117.4(3) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C22 117.2(3) . . ?
C16 C21 C22 123.5(3) . . ?
O2 C22 O1 126.0(3) . . ?
O2 C22 C21 118.0(3) . . ?
O1 C22 C21 116.0(3) . . ?
O4 C23 O3 119.9(2) . . ?
O4 C23 C24 119.3(2) . . ?
O3 C23 C24 120.6(3) . . ?
O4 C23 Nd1 57.18(14) . 2_756 ?
O3 C23 Nd1 64.51(15) . 2_756 ?
C24 C23 Nd1 161.8(2) . 2_756 ?
C23 C24 C25 108.6(2) . . ?
C23 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C24 113.6(2) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 112.1(3) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 116.2(3) . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
O6 C28 O5 124.3(3) . . ?
O6 C28 C27 118.6(3) . . ?
O5 C28 C27 117.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Nd1 N1 C1 162.4(3) 2_666 . . . ?
O6 Nd1 N1 C1 76.8(2) 1_545 . . . ?
O1 Nd1 N1 C1 -102.7(3) 2_657 . . . ?
O3 Nd1 N1 C1 -136.4(2) . . . . ?
O2 Nd1 N1 C1 47.2(3) 1_654 . . . ?
O4 Nd1 N1 C1 -8.8(2) 2_756 . . . ?
O3 Nd1 N1 C1 -43.7(3) 2_756 . . . ?
C23 Nd1 N1 C1 -22.9(3) 2_756 . . . ?
Nd1 Nd1 N1 C1 -76.8(3) 2_756 . . . ?
O5 Nd1 N1 C5 -10.8(3) 2_666 . . . ?
O6 Nd1 N1 C5 -96.4(3) 1_545 . . . ?
O1 Nd1 N1 C5 84.2(3) 2_657 . . . ?
O3 Nd1 N1 C5 50.4(3) . . . . ?
O2 Nd1 N1 C5 -126.0(3) 1_654 . . . ?
O4 Nd1 N1 C5 178.1(3) 2_756 . . . ?
O3 Nd1 N1 C5 143.1(3) 2_756 . . . ?
C23 Nd1 N1 C5 164.0(3) 2_756 . . . ?
Nd1 Nd1 N1 C5 110.1(3) 2_756 . . . ?
O5 Nd1 O3 C23 29.5(5) 2_666 . . . ?
O6 Nd1 O3 C23 96.9(5) 1_545 . . . ?
O1 Nd1 O3 C23 -65.6(5) 2_657 . . . ?
O2 Nd1 O3 C23 145.7(5) 1_654 . . . ?
O4 Nd1 O3 C23 -144.3(5) 2_756 . . . ?
O3 Nd1 O3 C23 -139.6(6) 2_756 . . . ?
N1 Nd1 O3 C23 -32.2(6) . . . . ?
C23 Nd1 O3 C23 -145.4(5) 2_756 . . . ?
Nd1 Nd1 O3 C23 -139.6(6) 2_756 . . . ?
O5 Nd1 O3 Nd1 169.13(9) 2_666 . . 2_756 ?
O6 Nd1 O3 Nd1 -123.54(9) 1_545 . . 2_756 ?
O1 Nd1 O3 Nd1 74.03(8) 2_657 . . 2_756 ?
O2 Nd1 O3 Nd1 -74.73(8) 1_654 . . 2_756 ?
O4 Nd1 O3 Nd1 -4.67(11) 2_756 . . 2_756 ?
O3 Nd1 O3 Nd1 0.0 2_756 . . 2_756 ?
N1 Nd1 O3 Nd1 107.40(12) . . . 2_756 ?
C23 Nd1 O3 Nd1 -5.81(9) 2_756 . . 2_756 ?
C5 N1 C1 C2 1.7(5) . . . . ?
Nd1 N1 C1 C2 -172.0(3) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 C6 175.2(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C6 C3 C4 C5 -175.8(4) . . . . ?
C1 N1 C5 C4 -2.4(6) . . . . ?
Nd1 N1 C5 C4 171.1(3) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C10 N2 C6 C7 -0.6(5) . . . . ?
C10 N2 C6 C3 176.1(3) . . . . ?
C2 C3 C6 N2 166.4(3) . . . . ?
C4 C3 C6 N2 -17.6(5) . . . . ?
C2 C3 C6 C7 -16.9(5) . . . . ?
C4 C3 C6 C7 159.1(3) . . . . ?
N2 C6 C7 C8 2.5(5) . . . . ?
C3 C6 C7 C8 -174.0(3) . . . . ?
C6 C7 C8 C9 -2.5(5) . . . . ?
C6 C7 C8 C16 171.7(3) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C16 C8 C9 C10 -173.2(3) . . . . ?
C6 N2 C10 C9 -1.2(5) . . . . ?
C6 N2 C10 C13 -177.8(3) . . . . ?
C8 C9 C10 N2 1.1(5) . . . . ?
C8 C9 C10 C13 177.5(3) . . . . ?
C15 N3 C11 C12 2.2(7) . . . . ?
N3 C11 C12 C13 -1.8(6) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C11 C12 C13 C10 176.9(3) . . . . ?
N2 C10 C13 C14 148.2(3) . . . . ?
C9 C10 C13 C14 -28.5(5) . . . . ?
N2 C10 C13 C12 -28.6(4) . . . . ?
C9 C10 C13 C12 154.7(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C10 C13 C14 C15 -175.5(3) . . . . ?
C11 N3 C15 C14 -0.8(7) . . . . ?
C13 C14 C15 N3 -1.0(6) . . . . ?
C7 C8 C16 C21 148.4(3) . . . . ?
C9 C8 C16 C21 -37.8(5) . . . . ?
C7 C8 C16 C17 -36.0(4) . . . . ?
C9 C8 C16 C17 137.8(3) . . . . ?
C21 C16 C17 C18 0.7(5) . . . . ?
C8 C16 C17 C18 -175.2(3) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C19 C20 C21 C16 3.4(5) . . . . ?
C19 C20 C21 C22 -170.8(3) . . . . ?
C17 C16 C21 C20 -2.9(4) . . . . ?
C8 C16 C21 C20 172.7(3) . . . . ?
C17 C16 C21 C22 171.0(3) . . . . ?
C8 C16 C21 C22 -13.4(5) . . . . ?
Nd1 O2 C22 O1 3.6(5) 1_456 . . . ?
Nd1 O2 C22 C21 -179.6(2) 1_456 . . . ?
Nd1 O1 C22 O2 6.5(5) 2_657 . . . ?
Nd1 O1 C22 C21 -170.3(2) 2_657 . . . ?
C20 C21 C22 O2 -48.2(4) . . . . ?
C16 C21 C22 O2 137.8(3) . . . . ?
C20 C21 C22 O1 128.8(3) . . . . ?
C16 C21 C22 O1 -45.2(4) . . . . ?
Nd1 O4 C23 O3 -15.8(3) 2_756 . . . ?
Nd1 O4 C23 C24 159.1(2) 2_756 . . . ?
Nd1 O3 C23 O4 156.2(4) . . . . ?
Nd1 O3 C23 O4 14.7(3) 2_756 . . . ?
Nd1 O3 C23 C24 -18.6(7) . . . . ?
Nd1 O3 C23 C24 -160.2(2) 2_756 . . . ?
Nd1 O3 C23 Nd1 141.5(5) . . . 2_756 ?
O4 C23 C24 C25 -80.6(3) . . . . ?
O3 C23 C24 C25 94.4(3) . . . . ?
Nd1 C23 C24 C25 -7.1(8) 2_756 . . . ?
C23 C24 C25 C26 166.6(3) . . . . ?
C24 C25 C26 C27 -179.4(2) . . . . ?
C25 C26 C27 C28 179.7(3) . . . . ?
Nd1 O6 C28 O5 -102.5(4) 1_565 . . . ?
Nd1 O6 C28 C27 78.7(4) 1_565 . . . ?
Nd1 O5 C28 O6 -7.4(5) 2_666 . . . ?
Nd1 O5 C28 C27 171.5(2) 2_666 . . . ?
C26 C27 C28 O6 -159.7(3) . . . . ?
C26 C27 C28 O5 21.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1881_0m
_database_code_depnum_ccdc_archive 'CCDC 1445078'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 Eu2 N6 O14'
_chemical_formula_weight         1372.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6593(9)
_cell_length_b                   11.3825(12)
_cell_length_c                   14.6811(15)
_cell_angle_alpha                69.244(2)
_cell_angle_beta                 73.365(2)
_cell_angle_gamma                82.764(2)
_cell_volume                     1296.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3815
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6432
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4502
_reflns_number_gt                4135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0169P)²+0.6556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4502
_refine_ls_number_parameters     376
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.862889(19) 0.493861(15) 0.417813(12) 0.01870(6) Uani 1 1 d . . .
N1 N 0.8832(3) 0.5186(3) 0.2348(2) 0.0269(6) Uani 1 1 d . . .
N2 N 0.7576(3) 0.3725(3) -0.0183(2) 0.0298(7) Uani 1 1 d . . .
N3 N 0.7207(6) -0.0377(4) -0.0679(3) 0.0665(12) Uani 1 1 d . . .
O1 O 0.8778(3) 0.5936(2) -0.36475(17) 0.0258(5) Uani 1 1 d . . .
O2 O 0.7135(3) 0.5714(2) -0.45000(18) 0.0294(6) Uani 1 1 d . . .
O3 O 0.7502(3) 0.3041(2) 0.4717(2) 0.0367(6) Uani 1 1 d . . .
O4 O 0.5789(3) 0.2326(3) 0.6232(2) 0.0510(8) Uani 1 1 d . . .
O5 O 0.9432(3) 0.37308(19) 0.56990(17) 0.0234(5) Uani 1 1 d . . .
O6 O 1.1031(3) 0.2810(2) 0.6671(2) 0.0386(7) Uani 1 1 d . . .
C1 C 0.8285(5) 0.6191(4) 0.1697(3) 0.0376(9) Uani 1 1 d . . .
H1 H 0.8180 0.6954 0.1811 0.045 Uiso 1 1 calc R . .
C2 C 0.7869(5) 0.6159(3) 0.0870(3) 0.0353(9) Uani 1 1 d . . .
H2 H 0.7496 0.6885 0.0440 0.042 Uiso 1 1 calc R . .
C3 C 0.8012(4) 0.5029(3) 0.0680(3) 0.0267(8) Uani 1 1 d . . .
C4 C 0.8624(5) 0.4006(3) 0.1332(3) 0.0351(9) Uani 1 1 d . . .
H4 H 0.8766 0.3235 0.1229 0.042 Uiso 1 1 calc R . .
C5 C 0.9024(5) 0.4128(3) 0.2139(3) 0.0329(9) Uani 1 1 d . . .
H5 H 0.9454 0.3426 0.2560 0.040 Uiso 1 1 calc R . .
C6 C 0.7513(4) 0.4898(3) -0.0165(3) 0.0261(8) Uani 1 1 d . . .
C7 C 0.6993(4) 0.5912(3) -0.0884(2) 0.0263(8) Uani 1 1 d . . .
H7 H 0.6982 0.6720 -0.0861 0.032 Uiso 1 1 calc R . .
C8 C 0.6490(4) 0.5724(3) -0.1634(2) 0.0254(8) Uani 1 1 d . . .
C9 C 0.6511(4) 0.4497(3) -0.1628(3) 0.0285(8) Uani 1 1 d . . .
H9 H 0.6151 0.4331 -0.2108 0.034 Uiso 1 1 calc R . .
C10 C 0.7076(4) 0.3516(3) -0.0897(3) 0.0293(8) Uani 1 1 d . . .
C11 C 0.6587(6) 0.0522(5) -0.1341(4) 0.0606(13) Uani 1 1 d . . .
H11 H 0.6166 0.0288 -0.1766 0.073 Uiso 1 1 calc R . .
C12 C 0.6511(6) 0.1784(4) -0.1455(3) 0.0495(11) Uani 1 1 d . . .
H12 H 0.6046 0.2362 -0.1938 0.059 Uiso 1 1 calc R . .
C13 C 0.7128(5) 0.2185(4) -0.0848(3) 0.0359(9) Uani 1 1 d . . .
C14 C 0.7801(6) 0.1255(4) -0.0155(4) 0.0576(13) Uani 1 1 d . . .
H14 H 0.8255 0.1460 0.0269 0.069 Uiso 1 1 calc R . .
C15 C 0.7790(7) 0.0017(5) -0.0101(4) 0.0773(17) Uani 1 1 d . . .
H15 H 0.8230 -0.0588 0.0383 0.093 Uiso 1 1 calc R . .
C16 C 0.5874(4) 0.6794(3) -0.2388(2) 0.0240(7) Uani 1 1 d . . .
C17 C 0.4876(4) 0.7703(3) -0.2067(3) 0.0301(8) Uani 1 1 d . . .
H17 H 0.4674 0.7663 -0.1399 0.036 Uiso 1 1 calc R . .
C18 C 0.4175(4) 0.8668(3) -0.2723(3) 0.0354(9) Uani 1 1 d . . .
H18 H 0.3542 0.9286 -0.2502 0.043 Uiso 1 1 calc R . .
C19 C 0.4413(4) 0.8711(3) -0.3700(3) 0.0324(8) Uani 1 1 d . . .
H19 H 0.3907 0.9339 -0.4132 0.039 Uiso 1 1 calc R . .
C20 C 0.5410(4) 0.7819(3) -0.4041(3) 0.0282(8) Uani 1 1 d . . .
H20 H 0.5568 0.7847 -0.4702 0.034 Uiso 1 1 calc R . .
C21 C 0.6172(4) 0.6885(3) -0.3398(2) 0.0224(7) Uani 1 1 d . . .
C22 C 0.7456(4) 0.6096(3) -0.3870(2) 0.0231(7) Uani 1 1 d . . .
C23 C 0.7108(4) 0.2305(3) 0.5623(3) 0.0322(9) Uani 1 1 d . . .
C24 C 0.8311(4) 0.1285(3) 0.5978(3) 0.0267(8) Uani 1 1 d . . .
C25 C 0.8063(4) 0.0080(3) 0.6036(3) 0.0393(10) Uani 1 1 d . . .
H25 H 0.7202 -0.0058 0.5830 0.047 Uiso 1 1 calc R . .
C26 C 0.9054(5) -0.0919(4) 0.6390(4) 0.0528(12) Uani 1 1 d . . .
H26 H 0.8876 -0.1717 0.6408 0.063 Uiso 1 1 calc R . .
C27 C 1.0314(5) -0.0727(4) 0.6717(4) 0.0609(15) Uani 1 1 d . . .
H27 H 1.0984 -0.1399 0.6965 0.073 Uiso 1 1 calc R . .
C28 C 1.0577(5) 0.0463(3) 0.6677(4) 0.0488(12) Uani 1 1 d . . .
H28 H 1.1415 0.0589 0.6909 0.059 Uiso 1 1 calc R . .
C29 C 0.9597(4) 0.1477(3) 0.6293(3) 0.0281(8) Uani 1 1 d . . .
C30 C 1.0034(4) 0.2733(3) 0.6231(2) 0.0237(7) Uani 1 1 d . . .
O7 O 0.5976(3) 0.5538(2) 0.3882(2) 0.0317(6) Uani 1 1 d D . .
H7A H 0.550(4) 0.623(2) 0.383(3) 0.038 Uiso 1 1 d D . .
H7B H 0.537(4) 0.498(3) 0.403(3) 0.038 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.263(2) . ?
Eu1 O1 2.372(2) 2_765 ?
Eu1 O2 2.389(2) 1_556 ?
Eu1 O5 2.415(2) . ?
Eu1 O7 2.429(2) . ?
Eu1 O6 2.434(2) 2_766 ?
Eu1 O5 2.481(2) 2_766 ?
Eu1 N1 2.557(3) . ?
Eu1 C30 2.823(3) 2_766 ?
Eu1 Eu1 3.8840(4) 2_766 ?
N1 C5 1.325(4) . ?
N1 C1 1.340(4) . ?
N2 C6 1.339(4) . ?
N2 C10 1.343(4) . ?
N3 C11 1.318(6) . ?
N3 C15 1.322(7) . ?
O1 C22 1.253(4) . ?
O1 Eu1 2.372(2) 2_765 ?
O2 C22 1.258(4) . ?
O2 Eu1 2.389(2) 1_554 ?
O3 C23 1.269(4) . ?
O4 C23 1.237(4) . ?
O5 C30 1.275(4) . ?
O5 Eu1 2.481(2) 2_766 ?
O6 C30 1.245(4) . ?
O6 Eu1 2.434(2) 2_766 ?
C1 C2 1.375(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 C6 1.485(5) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.388(5) . ?
C7 C8 1.383(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(5) . ?
C8 C16 1.487(5) . ?
C9 C10 1.397(5) . ?
C9 H9 0.9300 . ?
C10 C13 1.486(5) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(6) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.389(5) . ?
C16 C21 1.398(4) . ?
C17 C18 1.386(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.507(4) . ?
C23 C24 1.511(5) . ?
C24 C25 1.384(5) . ?
C24 C29 1.389(5) . ?
C25 C26 1.374(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.490(4) . ?
C30 Eu1 2.823(3) 2_766 ?
O7 H7A 0.825(18) . ?
O7 H7B 0.804(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 O1 91.09(9) . 2_765 ?
O3 Eu1 O2 100.01(9) . 1_556 ?
O1 Eu1 O2 138.99(8) 2_765 1_556 ?
O3 Eu1 O5 74.34(8) . . ?
O1 Eu1 O5 73.92(8) 2_765 . ?
O2 Eu1 O5 71.47(8) 1_556 . ?
O3 Eu1 O7 78.55(9) . . ?
O1 Eu1 O7 146.79(8) 2_765 . ?
O2 Eu1 O7 74.20(8) 1_556 . ?
O5 Eu1 O7 131.06(8) . . ?
O3 Eu1 O6 158.24(9) . 2_766 ?
O1 Eu1 O6 103.70(9) 2_765 2_766 ?
O2 Eu1 O6 79.34(9) 1_556 2_766 ?
O5 Eu1 O6 124.80(7) . 2_766 ?
O7 Eu1 O6 80.40(9) . 2_766 ?
O3 Eu1 O5 148.65(8) . 2_766 ?
O1 Eu1 O5 74.23(7) 2_765 2_766 ?
O2 Eu1 O5 76.14(8) 1_556 2_766 ?
O5 Eu1 O5 75.01(8) . 2_766 ?
O7 Eu1 O5 128.06(8) . 2_766 ?
O6 Eu1 O5 52.70(7) 2_766 2_766 ?
O3 Eu1 N1 90.61(9) . . ?
O1 Eu1 N1 76.95(8) 2_765 . ?
O2 Eu1 N1 141.40(8) 1_556 . ?
O5 Eu1 N1 146.72(8) . . ?
O7 Eu1 N1 71.76(9) . . ?
O6 Eu1 N1 77.59(9) 2_766 . ?
O5 Eu1 N1 112.00(8) 2_766 . ?
O3 Eu1 C30 172.70(9) . 2_766 ?
O1 Eu1 C30 91.11(9) 2_765 2_766 ?
O2 Eu1 C30 73.88(9) 1_556 2_766 ?
O5 Eu1 C30 99.62(9) . 2_766 ?
O7 Eu1 C30 103.16(9) . 2_766 ?
O6 Eu1 C30 26.06(8) 2_766 2_766 ?
O5 Eu1 C30 26.85(8) 2_766 2_766 ?
N1 Eu1 C30 96.67(9) . 2_766 ?
O3 Eu1 Eu1 112.19(6) . 2_766 ?
O1 Eu1 Eu1 69.77(5) 2_765 2_766 ?
O2 Eu1 Eu1 69.47(5) 1_556 2_766 ?
O5 Eu1 Eu1 38.10(5) . 2_766 ?
O7 Eu1 Eu1 143.34(6) . 2_766 ?
O6 Eu1 Eu1 88.15(6) 2_766 2_766 ?
O5 Eu1 Eu1 36.91(5) 2_766 2_766 ?
N1 Eu1 Eu1 139.38(6) . 2_766 ?
C30 Eu1 Eu1 62.22(7) 2_766 2_766 ?
C5 N1 C1 116.3(3) . . ?
C5 N1 Eu1 115.7(2) . . ?
C1 N1 Eu1 124.7(2) . . ?
C6 N2 C10 119.2(3) . . ?
C11 N3 C15 114.4(4) . . ?
C22 O1 Eu1 137.5(2) . 2_765 ?
C22 O2 Eu1 136.5(2) . 1_554 ?
C23 O3 Eu1 126.0(2) . . ?
C30 O5 Eu1 150.8(2) . . ?
C30 O5 Eu1 91.70(19) . 2_766 ?
Eu1 O5 Eu1 104.99(8) . 2_766 ?
C30 O6 Eu1 94.7(2) . 2_766 ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C6 120.4(3) . . ?
C2 C3 C6 122.8(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C7 121.8(3) . . ?
N2 C6 C3 115.4(3) . . ?
C7 C6 C3 122.8(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 C16 120.8(3) . . ?
C9 C8 C16 121.4(3) . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.5(3) . . ?
N2 C10 C13 116.2(3) . . ?
C9 C10 C13 122.3(3) . . ?
N3 C11 C12 125.2(5) . . ?
N3 C11 H11 117.4 . . ?
C12 C11 H11 117.4 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 115.7(4) . . ?
C12 C13 C10 124.0(4) . . ?
C14 C13 C10 120.3(4) . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 125.4(5) . . ?
N3 C15 H15 117.3 . . ?
C14 C15 H15 117.3 . . ?
C17 C16 C21 118.2(3) . . ?
C17 C16 C8 118.8(3) . . ?
C21 C16 C8 122.8(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 C22 116.8(3) . . ?
C16 C21 C22 122.4(3) . . ?
O1 C22 O2 125.6(3) . . ?
O1 C22 C21 117.5(3) . . ?
O2 C22 C21 116.7(3) . . ?
O4 C23 O3 125.1(4) . . ?
O4 C23 C24 117.0(3) . . ?
O3 C23 C24 117.8(3) . . ?
C25 C24 C29 118.5(3) . . ?
C25 C24 C23 117.6(3) . . ?
C29 C24 C23 123.8(3) . . ?
C26 C25 C24 121.9(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.9(3) . . ?
C24 C29 C30 123.8(3) . . ?
C28 C29 C30 116.4(3) . . ?
O6 C30 O5 119.9(3) . . ?
O6 C30 C29 119.9(3) . . ?
O5 C30 C29 120.1(3) . . ?
O6 C30 Eu1 59.22(17) . 2_766 ?
O5 C30 Eu1 61.45(16) . 2_766 ?
C29 C30 Eu1 169.1(2) . 2_766 ?
Eu1 O7 H7A 127(3) . . ?
Eu1 O7 H7B 117(3) . . ?
H7A O7 H7B 112(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Eu1 N1 C5 -30.3(3) . . . . ?
O1 Eu1 N1 C5 60.7(2) 2_765 . . . ?
O2 Eu1 N1 C5 -137.3(2) 1_556 . . . ?
O5 Eu1 N1 C5 31.3(3) . . . . ?
O7 Eu1 N1 C5 -108.0(3) . . . . ?
O6 Eu1 N1 C5 168.2(3) 2_766 . . . ?
O5 Eu1 N1 C5 127.5(2) 2_766 . . . ?
C30 Eu1 N1 C5 150.3(3) 2_766 . . . ?
Eu1 Eu1 N1 C5 96.1(3) 2_766 . . . ?
O3 Eu1 N1 C1 128.3(3) . . . . ?
O1 Eu1 N1 C1 -140.7(3) 2_765 . . . ?
O2 Eu1 N1 C1 21.3(4) 1_556 . . . ?
O5 Eu1 N1 C1 -170.1(3) . . . . ?
O7 Eu1 N1 C1 50.6(3) . . . . ?
O6 Eu1 N1 C1 -33.3(3) 2_766 . . . ?
O5 Eu1 N1 C1 -74.0(3) 2_766 . . . ?
C30 Eu1 N1 C1 -51.1(3) 2_766 . . . ?
Eu1 Eu1 N1 C1 -105.4(3) 2_766 . . . ?
O1 Eu1 O3 C23 100.3(3) 2_765 . . . ?
O2 Eu1 O3 C23 -40.0(3) 1_556 . . . ?
O5 Eu1 O3 C23 27.3(3) . . . . ?
O7 Eu1 O3 C23 -111.5(3) . . . . ?
O6 Eu1 O3 C23 -126.4(3) 2_766 . . . ?
O5 Eu1 O3 C23 39.7(4) 2_766 . . . ?
N1 Eu1 O3 C23 177.2(3) . . . . ?
C30 Eu1 O3 C23 -7.3(9) 2_766 . . . ?
Eu1 Eu1 O3 C23 31.7(3) 2_766 . . . ?
O3 Eu1 O5 C30 50.5(4) . . . . ?
O1 Eu1 O5 C30 -45.3(4) 2_765 . . . ?
O2 Eu1 O5 C30 157.1(4) 1_556 . . . ?
O7 Eu1 O5 C30 109.4(4) . . . . ?
O6 Eu1 O5 C30 -141.0(4) 2_766 . . . ?
O5 Eu1 O5 C30 -122.8(5) 2_766 . . . ?
N1 Eu1 O5 C30 -15.4(5) . . . . ?
C30 Eu1 O5 C30 -133.7(4) 2_766 . . . ?
Eu1 Eu1 O5 C30 -122.8(5) 2_766 . . . ?
O3 Eu1 O5 Eu1 173.37(11) . . . 2_766 ?
O1 Eu1 O5 Eu1 77.55(9) 2_765 . . 2_766 ?
O2 Eu1 O5 Eu1 -80.11(9) 1_556 . . 2_766 ?
O7 Eu1 O5 Eu1 -127.81(10) . . . 2_766 ?
O6 Eu1 O5 Eu1 -18.18(13) 2_766 . . 2_766 ?
O5 Eu1 O5 Eu1 0.0 2_766 . . 2_766 ?
N1 Eu1 O5 Eu1 107.39(14) . . . 2_766 ?
C30 Eu1 O5 Eu1 -10.83(10) 2_766 . . 2_766 ?
C5 N1 C1 C2 2.5(6) . . . . ?
Eu1 N1 C1 C2 -155.9(3) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C1 C2 C3 C6 176.8(3) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C6 C3 C4 C5 -177.4(3) . . . . ?
C1 N1 C5 C4 -3.2(6) . . . . ?
Eu1 N1 C5 C4 157.2(3) . . . . ?
C3 C4 C5 N1 1.2(6) . . . . ?
C10 N2 C6 C7 -2.1(5) . . . . ?
C10 N2 C6 C3 177.1(3) . . . . ?
C4 C3 C6 N2 5.3(5) . . . . ?
C2 C3 C6 N2 -173.5(3) . . . . ?
C4 C3 C6 C7 -175.5(3) . . . . ?
C2 C3 C6 C7 5.7(5) . . . . ?
N2 C6 C7 C8 1.3(5) . . . . ?
C3 C6 C7 C8 -177.8(3) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C6 C7 C8 C16 177.8(3) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C16 C8 C9 C10 -179.0(3) . . . . ?
C6 N2 C10 C9 0.8(5) . . . . ?
C6 N2 C10 C13 -177.9(3) . . . . ?
C8 C9 C10 N2 1.2(5) . . . . ?
C8 C9 C10 C13 179.9(3) . . . . ?
C15 N3 C11 C12 -0.3(8) . . . . ?
N3 C11 C12 C13 0.4(8) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C11 C12 C13 C10 -178.8(4) . . . . ?
N2 C10 C13 C12 173.2(4) . . . . ?
C9 C10 C13 C12 -5.5(6) . . . . ?
N2 C10 C13 C14 -5.8(6) . . . . ?
C9 C10 C13 C14 175.5(4) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C10 C13 C14 C15 178.0(4) . . . . ?
C11 N3 C15 C14 -0.7(9) . . . . ?
C13 C14 C15 N3 1.4(9) . . . . ?
C7 C8 C16 C17 -40.6(5) . . . . ?
C9 C8 C16 C17 136.4(3) . . . . ?
C7 C8 C16 C21 143.7(3) . . . . ?
C9 C8 C16 C21 -39.3(5) . . . . ?
C21 C16 C17 C18 0.7(5) . . . . ?
C8 C16 C17 C18 -175.2(3) . . . . ?
C16 C17 C18 C19 2.4(6) . . . . ?
C17 C18 C19 C20 -2.7(6) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C16 3.5(5) . . . . ?
C19 C20 C21 C22 -169.4(3) . . . . ?
C17 C16 C21 C20 -3.6(5) . . . . ?
C8 C16 C21 C20 172.1(3) . . . . ?
C17 C16 C21 C22 168.8(3) . . . . ?
C8 C16 C21 C22 -15.4(5) . . . . ?
Eu1 O1 C22 O2 3.9(5) 2_765 . . . ?
Eu1 O1 C22 C21 -171.7(2) 2_765 . . . ?
Eu1 O2 C22 O1 -15.0(5) 1_554 . . . ?
Eu1 O2 C22 C21 160.7(2) 1_554 . . . ?
C20 C21 C22 O1 131.6(3) . . . . ?
C16 C21 C22 O1 -41.1(5) . . . . ?
C20 C21 C22 O2 -44.5(4) . . . . ?
C16 C21 C22 O2 142.8(3) . . . . ?
Eu1 O3 C23 O4 88.3(4) . . . . ?
Eu1 O3 C23 C24 -94.5(3) . . . . ?
O4 C23 C24 C25 75.9(5) . . . . ?
O3 C23 C24 C25 -101.5(4) . . . . ?
O4 C23 C24 C29 -100.9(4) . . . . ?
O3 C23 C24 C29 81.7(5) . . . . ?
C29 C24 C25 C26 -0.3(6) . . . . ?
C23 C24 C25 C26 -177.3(4) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C25 C24 C29 C28 -1.5(6) . . . . ?
C23 C24 C29 C28 175.3(4) . . . . ?
C25 C24 C29 C30 177.5(3) . . . . ?
C23 C24 C29 C30 -5.7(6) . . . . ?
C27 C28 C29 C24 2.2(7) . . . . ?
C27 C28 C29 C30 -176.9(4) . . . . ?
Eu1 O6 C30 O5 -10.0(3) 2_766 . . . ?
Eu1 O6 C30 C29 167.4(3) 2_766 . . . ?
Eu1 O5 C30 O6 135.5(4) . . . . ?
Eu1 O5 C30 O6 9.8(3) 2_766 . . . ?
Eu1 O5 C30 C29 -41.9(6) . . . . ?
Eu1 O5 C30 C29 -167.6(3) 2_766 . . . ?
Eu1 O5 C30 Eu1 125.7(4) . . . 2_766 ?
C24 C29 C30 O6 168.6(3) . . . . ?
C28 C29 C30 O6 -12.4(5) . . . . ?
C24 C29 C30 O5 -14.0(5) . . . . ?
C28 C29 C30 O5 165.0(3) . . . . ?
C24 C29 C30 Eu1 -109.2(12) . . . 2_766 ?
C28 C29 C30 Eu1 69.8(14) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1894_0m
_database_code_depnum_ccdc_archive 'CCDC 1445079'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 Gd2 N6 O14'
_chemical_formula_weight         1383.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6566(11)
_cell_length_b                   11.3992(15)
_cell_length_c                   14.6846(18)
_cell_angle_alpha                69.373(2)
_cell_angle_beta                 73.559(2)
_cell_angle_gamma                82.771(2)
_cell_volume                     1300.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3676
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             682
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6380
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.04
_reflns_number_total             4489
_reflns_number_gt                4186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0073P)²+2.5461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4489
_refine_ls_number_parameters     376
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.13721(2) 0.506152(19) 0.581716(16) 0.01882(7) Uani 1 1 d . . .
N1 N 0.1181(4) 0.4834(3) -0.2364(3) 0.0287(8) Uani 1 1 d . . .
N2 N 0.2416(4) 0.6287(3) 0.0182(3) 0.0296(9) Uani 1 1 d . . .
N3 N 0.2787(7) 1.0374(5) 0.0680(4) 0.0694(15) Uani 1 1 d . . .
O1 O 0.2855(3) 0.4294(3) 0.4502(2) 0.0310(7) Uani 1 1 d . . .
O2 O 0.1207(3) 0.4072(3) 0.3638(2) 0.0268(7) Uani 1 1 d . . .
O3 O 0.0557(3) 0.6259(2) 0.4313(2) 0.0241(6) Uani 1 1 d . . .
O4 O -0.1049(4) 0.7178(3) 0.3333(2) 0.0396(8) Uani 1 1 d . . .
O5 O 0.2502(4) 0.6948(3) 0.5284(3) 0.0392(8) Uani 1 1 d . . .
O6 O 0.4207(4) 0.7665(3) 0.3776(3) 0.0548(10) Uani 1 1 d . . .
C1 C 0.1727(6) 0.3829(4) -0.1712(3) 0.0385(12) Uani 1 1 d . . .
H1 H 0.1846 0.3070 -0.1832 0.046 Uiso 1 1 calc R . .
C2 C 0.2118(6) 0.3857(4) -0.0880(3) 0.0374(12) Uani 1 1 d . . .
H2 H 0.2467 0.3127 -0.0444 0.045 Uiso 1 1 calc R . .
C3 C 0.1991(5) 0.4981(4) -0.0688(3) 0.0289(10) Uani 1 1 d . . .
C4 C 0.1367(6) 0.6002(4) -0.1339(3) 0.0344(11) Uani 1 1 d . . .
H4 H 0.1204 0.6768 -0.1226 0.041 Uiso 1 1 calc R . .
C5 C 0.0987(6) 0.5890(4) -0.2152(3) 0.0336(11) Uani 1 1 d . . .
H5 H 0.0571 0.6594 -0.2576 0.040 Uiso 1 1 calc R . .
C6 C 0.2481(5) 0.5115(4) 0.0161(3) 0.0287(10) Uani 1 1 d . . .
C7 C 0.2988(5) 0.4106(4) 0.0879(3) 0.0296(10) Uani 1 1 d . . .
H7 H 0.2988 0.3302 0.0852 0.035 Uiso 1 1 calc R . .
C8 C 0.3496(5) 0.4273(4) 0.1638(3) 0.0263(10) Uani 1 1 d . . .
C9 C 0.3478(5) 0.5500(4) 0.1625(3) 0.0298(10) Uani 1 1 d . . .
H9 H 0.3839 0.5664 0.2106 0.036 Uiso 1 1 calc R . .
C10 C 0.2921(5) 0.6492(4) 0.0895(3) 0.0297(10) Uani 1 1 d . . .
C11 C 0.3426(8) 0.9477(6) 0.1342(5) 0.0653(18) Uani 1 1 d . . .
H11 H 0.3865 0.9711 0.1760 0.078 Uiso 1 1 calc R . .
C12 C 0.3483(7) 0.8218(5) 0.1452(4) 0.0516(14) Uani 1 1 d . . .
H12 H 0.3939 0.7635 0.1938 0.062 Uiso 1 1 calc R . .
C13 C 0.2865(6) 0.7825(4) 0.0844(4) 0.0376(12) Uani 1 1 d . . .
C14 C 0.2197(8) 0.8754(5) 0.0152(5) 0.0639(18) Uani 1 1 d . . .
H14 H 0.1755 0.8551 -0.0280 0.077 Uiso 1 1 calc R . .
C15 C 0.2191(9) 0.9981(6) 0.0105(5) 0.077(2) Uani 1 1 d . . .
H15 H 0.1731 1.0582 -0.0368 0.092 Uiso 1 1 calc R . .
C16 C 0.4112(5) 0.3214(4) 0.2386(3) 0.0230(9) Uani 1 1 d . . .
C17 C 0.5108(5) 0.2294(4) 0.2069(4) 0.0339(11) Uani 1 1 d . . .
H17 H 0.5306 0.2329 0.1404 0.041 Uiso 1 1 calc R . .
C18 C 0.5804(5) 0.1334(4) 0.2725(4) 0.0358(11) Uani 1 1 d . . .
H18 H 0.6426 0.0711 0.2506 0.043 Uiso 1 1 calc R . .
C19 C 0.5583(5) 0.1297(4) 0.3695(4) 0.0327(11) Uani 1 1 d . . .
H19 H 0.6106 0.0678 0.4123 0.039 Uiso 1 1 calc R . .
C20 C 0.4577(5) 0.2184(4) 0.4042(3) 0.0286(10) Uani 1 1 d . . .
H20 H 0.4412 0.2150 0.4704 0.034 Uiso 1 1 calc R . .
C21 C 0.3815(5) 0.3123(4) 0.3399(3) 0.0234(9) Uani 1 1 d . . .
C22 C 0.2533(5) 0.3907(4) 0.3871(3) 0.0239(9) Uani 1 1 d . . .
C23 C -0.0045(5) 0.7261(4) 0.3781(3) 0.0256(9) Uani 1 1 d . . .
C24 C 0.0391(5) 0.8513(4) 0.3717(4) 0.0309(10) Uani 1 1 d . . .
C25 C -0.0584(6) 0.9522(4) 0.3333(5) 0.0498(15) Uani 1 1 d . . .
H25 H -0.1427 0.9400 0.3103 0.060 Uiso 1 1 calc R . .
C26 C -0.0304(6) 1.0706(5) 0.3292(5) 0.0636(19) Uani 1 1 d . . .
H26 H -0.0971 1.1380 0.3046 0.076 Uiso 1 1 calc R . .
C27 C 0.0946(6) 1.0890(5) 0.3612(5) 0.0542(16) Uani 1 1 d . . .
H27 H 0.1122 1.1689 0.3590 0.065 Uiso 1 1 calc R . .
C28 C 0.1954(6) 0.9903(4) 0.3968(4) 0.0423(13) Uani 1 1 d . . .
H28 H 0.2820 1.0044 0.4170 0.051 Uiso 1 1 calc R . .
C29 C 0.1686(5) 0.8698(4) 0.4028(3) 0.0276(10) Uani 1 1 d . . .
C30 C 0.2892(6) 0.7694(4) 0.4381(4) 0.0346(11) Uani 1 1 d . . .
O7 O 0.4015(4) 0.4462(3) 0.6116(3) 0.0327(7) Uani 1 1 d D . .
H7A H 0.455(5) 0.381(3) 0.608(4) 0.039 Uiso 1 1 d D . .
H7B H 0.468(5) 0.505(3) 0.592(3) 0.039 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.259(3) . ?
Gd1 O2 2.365(3) 2_566 ?
Gd1 O1 2.377(3) . ?
Gd1 O3 2.399(3) . ?
Gd1 O7 2.420(3) . ?
Gd1 O4 2.427(3) 2_566 ?
Gd1 O3 2.471(3) 2_566 ?
Gd1 N1 2.549(3) 1_556 ?
Gd1 C23 2.821(4) 2_566 ?
Gd1 Gd1 3.8692(5) 2_566 ?
N1 C5 1.326(5) . ?
N1 C1 1.341(5) . ?
N1 Gd1 2.549(3) 1_554 ?
N2 C10 1.341(5) . ?
N2 C6 1.341(5) . ?
N3 C15 1.323(8) . ?
N3 C11 1.326(8) . ?
O1 C22 1.263(5) . ?
O2 C22 1.262(5) . ?
O2 Gd1 2.365(3) 2_566 ?
O3 C23 1.280(5) . ?
O3 Gd1 2.471(3) 2_566 ?
O4 C23 1.259(5) . ?
O4 Gd1 2.427(3) 2_566 ?
O5 C30 1.274(6) . ?
O6 C30 1.235(6) . ?
C1 C2 1.369(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 C6 1.486(6) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.381(6) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(6) . ?
C8 C16 1.478(6) . ?
C9 C10 1.400(6) . ?
C9 H9 0.9300 . ?
C10 C13 1.490(6) . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(7) . ?
C14 C15 1.375(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.396(6) . ?
C16 C21 1.403(6) . ?
C17 C18 1.381(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.505(5) . ?
C23 C24 1.486(6) . ?
C23 Gd1 2.821(4) 2_566 ?
C24 C25 1.386(6) . ?
C24 C29 1.389(6) . ?
C25 C26 1.379(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.360(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.501(6) . ?
O7 H7A 0.836(19) . ?
O7 H7B 0.851(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Gd1 O2 91.27(11) . 2_566 ?
O5 Gd1 O1 99.82(12) . . ?
O2 Gd1 O1 139.59(9) 2_566 . ?
O5 Gd1 O3 74.53(10) . . ?
O2 Gd1 O3 74.29(9) 2_566 . ?
O1 Gd1 O3 71.60(10) . . ?
O5 Gd1 O7 78.44(11) . . ?
O2 Gd1 O7 146.16(10) 2_566 . ?
O1 Gd1 O7 74.24(10) . . ?
O3 Gd1 O7 131.39(11) . . ?
O5 Gd1 O4 157.70(10) . 2_566 ?
O2 Gd1 O4 103.65(11) 2_566 2_566 ?
O1 Gd1 O4 79.60(11) . 2_566 ?
O3 Gd1 O4 125.16(9) . 2_566 ?
O7 Gd1 O4 79.99(11) . 2_566 ?
O5 Gd1 O3 148.72(10) . 2_566 ?
O2 Gd1 O3 74.58(9) 2_566 2_566 ?
O1 Gd1 O3 76.11(10) . 2_566 ?
O3 Gd1 O3 74.81(10) . 2_566 ?
O7 Gd1 O3 128.01(10) . 2_566 ?
O4 Gd1 O3 53.16(9) 2_566 2_566 ?
O5 Gd1 N1 90.16(12) . 1_556 ?
O2 Gd1 N1 76.23(10) 2_566 1_556 ?
O1 Gd1 N1 141.67(10) . 1_556 ?
O3 Gd1 N1 146.25(10) . 1_556 ?
O7 Gd1 N1 71.70(11) . 1_556 ?
O4 Gd1 N1 77.69(11) 2_566 1_556 ?
O3 Gd1 N1 112.48(10) 2_566 1_556 ?
O5 Gd1 C23 172.64(12) . 2_566 ?
O2 Gd1 C23 91.31(11) 2_566 2_566 ?
O1 Gd1 C23 73.86(11) . 2_566 ?
O3 Gd1 C23 99.57(11) . 2_566 ?
O7 Gd1 C23 102.99(12) . 2_566 ?
O4 Gd1 C23 26.42(11) 2_566 2_566 ?
O3 Gd1 C23 26.96(10) 2_566 2_566 ?
N1 Gd1 C23 97.15(12) 1_556 2_566 ?
O5 Gd1 Gd1 112.36(8) . 2_566 ?
O2 Gd1 Gd1 70.26(7) 2_566 2_566 ?
O1 Gd1 Gd1 69.57(7) . 2_566 ?
O3 Gd1 Gd1 38.05(6) . 2_566 ?
O7 Gd1 Gd1 143.44(8) . 2_566 ?
O4 Gd1 Gd1 88.52(7) 2_566 2_566 ?
O3 Gd1 Gd1 36.76(6) 2_566 2_566 ?
N1 Gd1 Gd1 139.45(8) 1_556 2_566 ?
C23 Gd1 Gd1 62.21(9) 2_566 2_566 ?
C5 N1 C1 116.3(4) . . ?
C5 N1 Gd1 116.2(3) . 1_554 ?
C1 N1 Gd1 124.4(3) . 1_554 ?
C10 N2 C6 119.1(4) . . ?
C15 N3 C11 114.8(5) . . ?
C22 O1 Gd1 136.5(3) . . ?
C22 O2 Gd1 136.6(3) . 2_566 ?
C23 O3 Gd1 150.7(3) . . ?
C23 O3 Gd1 91.9(2) . 2_566 ?
Gd1 O3 Gd1 105.19(10) . 2_566 ?
C23 O4 Gd1 94.5(2) . 2_566 ?
C30 O5 Gd1 126.5(3) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 116.2(4) . . ?
C4 C3 C6 120.3(4) . . ?
C2 C3 C6 123.5(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.7(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C7 121.9(4) . . ?
N2 C6 C3 115.6(4) . . ?
C7 C6 C3 122.5(4) . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 116.4(4) . . ?
C7 C8 C16 121.8(4) . . ?
C9 C8 C16 121.8(4) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 121.0(4) . . ?
N2 C10 C13 115.8(4) . . ?
C9 C10 C13 123.2(4) . . ?
N3 C11 C12 124.3(6) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 115.9(5) . . ?
C12 C13 C10 123.4(5) . . ?
C14 C13 C10 120.7(5) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C15 C14 125.3(6) . . ?
N3 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
C17 C16 C21 117.9(4) . . ?
C17 C16 C8 119.1(4) . . ?
C21 C16 C8 122.9(4) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.3(4) . . ?
C20 C21 C22 116.8(4) . . ?
C16 C21 C22 122.5(4) . . ?
O1 C22 O2 125.8(4) . . ?
O1 C22 C21 116.9(3) . . ?
O2 C22 C21 117.2(3) . . ?
O4 C23 O3 119.4(4) . . ?
O4 C23 C24 120.0(4) . . ?
O3 C23 C24 120.6(4) . . ?
O4 C23 Gd1 59.1(2) . 2_566 ?
O3 C23 Gd1 61.1(2) . 2_566 ?
C24 C23 Gd1 169.4(3) . 2_566 ?
C25 C24 C29 120.1(4) . . ?
C25 C24 C23 116.5(4) . . ?
C29 C24 C23 123.3(4) . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 118.6(4) . . ?
C24 C29 C30 124.7(4) . . ?
C28 C29 C30 116.6(4) . . ?
O6 C30 O5 124.6(4) . . ?
O6 C30 C29 117.5(4) . . ?
O5 C30 C29 118.0(4) . . ?
Gd1 O7 H7A 126(3) . . ?
Gd1 O7 H7B 117(3) . . ?
H7A O7 H7B 108(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Gd1 O1 C22 -122.8(4) . . . . ?
O2 Gd1 O1 C22 -19.0(5) 2_566 . . . ?
O3 Gd1 O1 C22 -52.8(4) . . . . ?
O7 Gd1 O1 C22 162.3(4) . . . . ?
O4 Gd1 O1 C22 79.9(4) 2_566 . . . ?
O3 Gd1 O1 C22 25.5(4) 2_566 . . . ?
N1 Gd1 O1 C22 134.3(4) 1_556 . . . ?
C23 Gd1 O1 C22 53.4(4) 2_566 . . . ?
Gd1 Gd1 O1 C22 -12.4(4) 2_566 . . . ?
O5 Gd1 O3 C23 -50.0(5) . . . . ?
O2 Gd1 O3 C23 45.9(5) 2_566 . . . ?
O1 Gd1 O3 C23 -156.1(6) . . . . ?
O7 Gd1 O3 C23 -108.6(5) . . . . ?
O4 Gd1 O3 C23 141.7(5) 2_566 . . . ?
O3 Gd1 O3 C23 123.8(6) 2_566 . . . ?
N1 Gd1 O3 C23 15.9(6) 1_556 . . . ?
C23 Gd1 O3 C23 134.6(5) 2_566 . . . ?
Gd1 Gd1 O3 C23 123.8(6) 2_566 . . . ?
O5 Gd1 O3 Gd1 -173.73(14) . . . 2_566 ?
O2 Gd1 O3 Gd1 -77.88(11) 2_566 . . 2_566 ?
O1 Gd1 O3 Gd1 80.10(11) . . . 2_566 ?
O7 Gd1 O3 Gd1 127.67(12) . . . 2_566 ?
O4 Gd1 O3 Gd1 17.95(16) 2_566 . . 2_566 ?
O3 Gd1 O3 Gd1 0.0 2_566 . . 2_566 ?
N1 Gd1 O3 Gd1 -107.87(18) 1_556 . . 2_566 ?
C23 Gd1 O3 Gd1 10.78(13) 2_566 . . 2_566 ?
O2 Gd1 O5 C30 -100.5(4) 2_566 . . . ?
O1 Gd1 O5 C30 40.5(4) . . . . ?
O3 Gd1 O5 C30 -27.2(4) . . . . ?
O7 Gd1 O5 C30 112.0(4) . . . . ?
O4 Gd1 O5 C30 127.0(4) 2_566 . . . ?
O3 Gd1 O5 C30 -38.9(5) 2_566 . . . ?
N1 Gd1 O5 C30 -176.7(4) 1_556 . . . ?
C23 Gd1 O5 C30 10.0(11) 2_566 . . . ?
Gd1 Gd1 O5 C30 -31.3(4) 2_566 . . . ?
C5 N1 C1 C2 -1.7(7) . . . . ?
Gd1 N1 C1 C2 157.4(4) 1_554 . . . ?
N1 C1 C2 C3 -1.5(8) . . . . ?
C1 C2 C3 C4 3.9(7) . . . . ?
C1 C2 C3 C6 -176.2(4) . . . . ?
C2 C3 C4 C5 -3.3(7) . . . . ?
C6 C3 C4 C5 176.9(4) . . . . ?
C1 N1 C5 C4 2.5(7) . . . . ?
Gd1 N1 C5 C4 -158.4(4) 1_554 . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C10 N2 C6 C7 2.8(6) . . . . ?
C10 N2 C6 C3 -176.5(4) . . . . ?
C4 C3 C6 N2 -6.1(6) . . . . ?
C2 C3 C6 N2 174.1(4) . . . . ?
C4 C3 C6 C7 174.6(4) . . . . ?
C2 C3 C6 C7 -5.2(7) . . . . ?
N2 C6 C7 C8 -1.8(7) . . . . ?
C3 C6 C7 C8 177.4(4) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C6 C7 C8 C16 -177.2(4) . . . . ?
C7 C8 C9 C10 2.0(6) . . . . ?
C16 C8 C9 C10 178.6(4) . . . . ?
C6 N2 C10 C9 -1.3(6) . . . . ?
C6 N2 C10 C13 177.9(4) . . . . ?
C8 C9 C10 N2 -1.1(7) . . . . ?
C8 C9 C10 C13 179.7(4) . . . . ?
C15 N3 C11 C12 -0.3(10) . . . . ?
N3 C11 C12 C13 0.7(10) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C11 C12 C13 C10 178.2(5) . . . . ?
N2 C10 C13 C12 -173.4(5) . . . . ?
C9 C10 C13 C12 5.8(7) . . . . ?
N2 C10 C13 C14 5.4(7) . . . . ?
C9 C10 C13 C14 -175.4(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C10 C13 C14 C15 -178.6(6) . . . . ?
C11 N3 C15 C14 -0.1(11) . . . . ?
C13 C14 C15 N3 0.1(12) . . . . ?
C7 C8 C16 C17 40.0(6) . . . . ?
C9 C8 C16 C17 -136.5(4) . . . . ?
C7 C8 C16 C21 -143.7(4) . . . . ?
C9 C8 C16 C21 39.8(6) . . . . ?
C21 C16 C17 C18 -1.1(7) . . . . ?
C8 C16 C17 C18 175.4(4) . . . . ?
C16 C17 C18 C19 -2.8(7) . . . . ?
C17 C18 C19 C20 3.9(7) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 C20 C21 C16 -2.8(7) . . . . ?
C19 C20 C21 C22 169.8(4) . . . . ?
C17 C16 C21 C20 3.8(6) . . . . ?
C8 C16 C21 C20 -172.5(4) . . . . ?
C17 C16 C21 C22 -168.3(4) . . . . ?
C8 C16 C21 C22 15.3(6) . . . . ?
Gd1 O1 C22 O2 16.0(7) . . . . ?
Gd1 O1 C22 C21 -160.5(3) . . . . ?
Gd1 O2 C22 O1 -5.3(7) 2_566 . . . ?
Gd1 O2 C22 C21 171.2(3) 2_566 . . . ?
C20 C21 C22 O1 45.1(6) . . . . ?
C16 C21 C22 O1 -142.5(4) . . . . ?
C20 C21 C22 O2 -131.8(4) . . . . ?
C16 C21 C22 O2 40.6(6) . . . . ?
Gd1 O4 C23 O3 10.2(4) 2_566 . . . ?
Gd1 O4 C23 C24 -167.8(4) 2_566 . . . ?
Gd1 O3 C23 O4 -136.7(4) . . . . ?
Gd1 O3 C23 O4 -10.0(4) 2_566 . . . ?
Gd1 O3 C23 C24 41.3(8) . . . . ?
Gd1 O3 C23 C24 168.0(4) 2_566 . . . ?
Gd1 O3 C23 Gd1 -126.6(5) . . . 2_566 ?
O4 C23 C24 C25 12.9(7) . . . . ?
O3 C23 C24 C25 -165.1(4) . . . . ?
Gd1 C23 C24 C25 -69.1(18) 2_566 . . . ?
O4 C23 C24 C29 -167.8(4) . . . . ?
O3 C23 C24 C29 14.2(7) . . . . ?
Gd1 C23 C24 C29 110.2(16) 2_566 . . . ?
C29 C24 C25 C26 -2.3(8) . . . . ?
C23 C24 C25 C26 177.0(5) . . . . ?
C24 C25 C26 C27 1.2(10) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C26 C27 C28 C29 -1.5(9) . . . . ?
C25 C24 C29 C28 1.5(7) . . . . ?
C23 C24 C29 C28 -177.8(4) . . . . ?
C25 C24 C29 C30 -175.1(5) . . . . ?
C23 C24 C29 C30 5.6(7) . . . . ?
C27 C28 C29 C24 0.4(8) . . . . ?
C27 C28 C29 C30 177.3(5) . . . . ?
Gd1 O5 C30 O6 -88.1(5) . . . . ?
Gd1 O5 C30 C29 93.2(5) . . . . ?
C24 C29 C30 O6 100.7(6) . . . . ?
C28 C29 C30 O6 -75.9(6) . . . . ?
C24 C29 C30 O5 -80.4(6) . . . . ?
C28 C29 C30 O5 102.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.096
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nw1142_0m
_database_code_depnum_ccdc_archive 'CCDC 1445080'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 Er2 N6 O14'
_chemical_formula_weight         1403.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5902(5)
_cell_length_b                   11.3902(7)
_cell_length_c                   14.6020(9)
_cell_angle_alpha                69.5730(10)
_cell_angle_beta                 73.7410(10)
_cell_angle_gamma                82.7900(10)
_cell_volume                     1284.72(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3606
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.31

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6507
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4483
_reflns_number_gt                4146
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0202P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4483
_refine_ls_number_parameters     376
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.136727(18) 0.505570(14) 0.080663(11) 0.01781(6) Uani 1 1 d . . .
N1 N 0.1198(4) 0.4864(3) 0.2584(2) 0.0262(7) Uani 1 1 d . . .
N2 N 0.2405(4) 0.6312(3) 0.5171(2) 0.0304(7) Uani 1 1 d . . .
N3 N 0.2793(6) 1.0393(4) 0.5694(4) 0.0714(13) Uani 1 1 d . . .
O1 O 0.1169(3) 0.4092(2) 0.86471(18) 0.0256(6) Uani 1 1 d . . .
O2 O 0.2844(3) 0.4318(2) 0.95028(18) 0.0273(6) Uani 1 1 d . . .
O3 O 0.1091(3) 0.2864(2) 0.1636(2) 0.0340(6) Uani 1 1 d . . .
O4 O -0.0541(3) 0.3772(2) 0.06739(17) 0.0219(5) Uani 1 1 d . . .
O5 O -0.4231(3) 0.2345(3) 0.1183(2) 0.0469(8) Uani 1 1 d . . .
O6 O -0.2476(3) 0.3110(2) -0.0309(2) 0.0330(6) Uani 1 1 d . . .
C1 C 0.1744(5) 0.3865(4) 0.3239(3) 0.0364(10) Uani 1 1 d . . .
H1 H 0.1878 0.3109 0.3112 0.044 Uiso 1 1 calc R . .
C2 C 0.2121(5) 0.3885(4) 0.4086(3) 0.0350(10) Uani 1 1 d . . .
H2 H 0.2470 0.3154 0.4524 0.042 Uiso 1 1 calc R . .
C3 C 0.1975(4) 0.5012(4) 0.4284(3) 0.0266(8) Uani 1 1 d . . .
C4 C 0.1358(5) 0.6035(4) 0.3627(3) 0.0322(9) Uani 1 1 d . . .
H4 H 0.1196 0.6802 0.3738 0.039 Uiso 1 1 calc R . .
C5 C 0.0986(5) 0.5914(4) 0.2807(3) 0.0317(9) Uani 1 1 d . . .
H5 H 0.0558 0.6615 0.2382 0.038 Uiso 1 1 calc R . .
C6 C 0.2462(4) 0.5147(4) 0.5144(3) 0.0256(8) Uani 1 1 d . . .
C7 C 0.2973(4) 0.4129(4) 0.5870(3) 0.0274(8) Uani 1 1 d . . .
H7 H 0.2977 0.3325 0.5844 0.033 Uiso 1 1 calc R . .
C8 C 0.3474(4) 0.4309(3) 0.6630(3) 0.0250(8) Uani 1 1 d . . .
C9 C 0.3459(4) 0.5524(4) 0.6635(3) 0.0274(9) Uani 1 1 d . . .
H9 H 0.3813 0.5684 0.7125 0.033 Uiso 1 1 calc R . .
C10 C 0.2906(4) 0.6509(4) 0.5897(3) 0.0280(9) Uani 1 1 d . . .
C11 C 0.3424(7) 0.9498(5) 0.6361(4) 0.0622(15) Uani 1 1 d . . .
H11 H 0.3853 0.9730 0.6789 0.075 Uiso 1 1 calc R . .
C12 C 0.3492(6) 0.8232(4) 0.6468(3) 0.0527(13) Uani 1 1 d . . .
H12 H 0.3961 0.7652 0.6952 0.063 Uiso 1 1 calc R . .
C13 C 0.2862(5) 0.7838(4) 0.5855(3) 0.0354(10) Uani 1 1 d . . .
C14 C 0.2203(7) 0.8777(4) 0.5156(4) 0.0599(14) Uani 1 1 d . . .
H14 H 0.1761 0.8575 0.4719 0.072 Uiso 1 1 calc R . .
C15 C 0.2197(8) 1.0006(5) 0.5103(5) 0.0791(18) Uani 1 1 d . . .
H15 H 0.1747 1.0608 0.4621 0.095 Uiso 1 1 calc R . .
C16 C 0.4095(4) 0.3239(3) 0.7383(3) 0.0232(8) Uani 1 1 d . . .
C17 C 0.5086(4) 0.2309(4) 0.7062(3) 0.0309(9) Uani 1 1 d . . .
H17 H 0.5279 0.2335 0.6396 0.037 Uiso 1 1 calc R . .
C18 C 0.5778(5) 0.1355(4) 0.7727(3) 0.0358(10) Uani 1 1 d . . .
H18 H 0.6409 0.0732 0.7508 0.043 Uiso 1 1 calc R . .
C19 C 0.5550(4) 0.1314(4) 0.8697(3) 0.0333(9) Uani 1 1 d . . .
H19 H 0.6063 0.0688 0.9129 0.040 Uiso 1 1 calc R . .
C20 C 0.4550(4) 0.2208(3) 0.9039(3) 0.0264(8) Uani 1 1 d . . .
H20 H 0.4391 0.2177 0.9704 0.032 Uiso 1 1 calc R . .
C21 C 0.3787(4) 0.3147(3) 0.8399(3) 0.0211(8) Uani 1 1 d . . .
C22 C 0.2498(4) 0.3946(3) 0.8871(2) 0.0220(8) Uani 1 1 d . . .
C23 C 0.0071(4) 0.2766(3) 0.1200(3) 0.0239(8) Uani 1 1 d . . .
C24 C -0.0369(4) 0.1518(3) 0.1268(3) 0.0258(8) Uani 1 1 d . . .
C25 C 0.0607(5) 0.0503(4) 0.1660(4) 0.0439(11) Uani 1 1 d . . .
H25 H 0.1461 0.0627 0.1888 0.053 Uiso 1 1 calc R . .
C26 C 0.0321(5) -0.0687(4) 0.1713(4) 0.0580(15) Uani 1 1 d . . .
H26 H 0.0981 -0.1361 0.1976 0.070 Uiso 1 1 calc R . .
C27 C -0.0944(5) -0.0879(4) 0.1377(4) 0.0465(12) Uani 1 1 d . . .
H27 H -0.1124 -0.1675 0.1394 0.056 Uiso 1 1 calc R . .
C28 C -0.1939(5) 0.0125(4) 0.1017(3) 0.0376(10) Uani 1 1 d . . .
H28 H -0.2815 -0.0014 0.0815 0.045 Uiso 1 1 calc R . .
C29 C -0.1682(4) 0.1326(3) 0.0945(3) 0.0257(8) Uani 1 1 d . . .
C30 C -0.2890(5) 0.2346(3) 0.0592(3) 0.0285(9) Uani 1 1 d . . .
O7 O 0.3977(3) 0.4468(3) 0.1095(2) 0.0294(6) Uani 1 1 d D . .
H7A H 0.448(5) 0.381(3) 0.108(3) 0.044 Uiso 1 1 d D . .
H7B H 0.464(4) 0.503(3) 0.091(3) 0.044 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O6 2.203(3) 2_565 ?
Er1 O1 2.316(2) 2_566 ?
Er1 O2 2.331(2) 1_554 ?
Er1 O4 2.359(2) 2_565 ?
Er1 O7 2.367(2) . ?
Er1 O3 2.373(2) . ?
Er1 O4 2.417(2) . ?
Er1 N1 2.490(3) . ?
Er1 Er1 3.8034(3) 2_565 ?
N1 C5 1.325(5) . ?
N1 C1 1.337(5) . ?
N2 C6 1.336(5) . ?
N2 C10 1.344(5) . ?
N3 C11 1.321(6) . ?
N3 C15 1.331(7) . ?
O1 C22 1.249(4) . ?
O1 Er1 2.316(2) 2_566 ?
O2 C22 1.257(4) . ?
O2 Er1 2.331(2) 1_556 ?
O3 C23 1.254(4) . ?
O4 C23 1.281(4) . ?
O4 Er1 2.359(2) 2_565 ?
O5 C30 1.231(4) . ?
O6 C30 1.276(4) . ?
O6 Er1 2.203(3) 2_565 ?
C1 C2 1.371(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 C6 1.489(5) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.392(5) . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(5) . ?
C8 C16 1.486(5) . ?
C9 C10 1.397(5) . ?
C9 H9 0.9300 . ?
C10 C13 1.488(5) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(6) . ?
C14 C15 1.373(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.400(5) . ?
C16 C17 1.401(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.513(5) . ?
C23 C24 1.480(5) . ?
C24 C25 1.389(5) . ?
C24 C29 1.405(5) . ?
C25 C26 1.379(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.507(5) . ?
O7 H7A 0.825(19) . ?
O7 H7B 0.835(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Er1 O1 91.00(9) 2_565 2_566 ?
O6 Er1 O2 99.78(10) 2_565 1_554 ?
O1 Er1 O2 140.20(8) 2_566 1_554 ?
O6 Er1 O4 75.37(9) 2_565 2_565 ?
O1 Er1 O4 74.44(8) 2_566 2_565 ?
O2 Er1 O4 71.57(8) 1_554 2_565 ?
O6 Er1 O7 78.17(9) 2_565 . ?
O1 Er1 O7 145.95(9) 2_566 . ?
O2 Er1 O7 73.82(9) 1_554 . ?
O4 Er1 O7 131.45(9) 2_565 . ?
O6 Er1 O3 156.53(9) 2_565 . ?
O1 Er1 O3 104.36(9) 2_566 . ?
O2 Er1 O3 79.82(9) 1_554 . ?
O4 Er1 O3 125.48(8) 2_565 . ?
O7 Er1 O3 79.24(9) . . ?
O6 Er1 O4 149.10(8) 2_565 . ?
O1 Er1 O4 74.70(8) 2_566 . ?
O2 Er1 O4 76.75(8) 1_554 . ?
O4 Er1 O4 74.44(9) 2_565 . ?
O7 Er1 O4 128.16(8) . . ?
O3 Er1 O4 54.03(8) . . ?
O6 Er1 N1 88.71(10) 2_565 . ?
O1 Er1 N1 75.75(9) 2_566 . ?
O2 Er1 N1 142.03(9) 1_554 . ?
O4 Er1 N1 145.74(9) 2_565 . ?
O7 Er1 N1 71.87(9) . . ?
O3 Er1 N1 78.29(9) . . ?
O4 Er1 N1 113.15(9) . . ?
O6 Er1 Er1 112.86(6) 2_565 2_565 ?
O1 Er1 Er1 70.48(6) 2_566 2_565 ?
O2 Er1 Er1 70.02(6) 1_554 2_565 ?
O4 Er1 Er1 37.74(6) 2_565 2_565 ?
O7 Er1 Er1 143.44(7) . 2_565 ?
O3 Er1 Er1 89.24(6) . 2_565 ?
O4 Er1 Er1 36.70(5) . 2_565 ?
N1 Er1 Er1 139.68(7) . 2_565 ?
C5 N1 C1 115.9(3) . . ?
C5 N1 Er1 117.2(2) . . ?
C1 N1 Er1 124.1(2) . . ?
C6 N2 C10 119.2(3) . . ?
C11 N3 C15 115.1(4) . . ?
C22 O1 Er1 136.1(2) . 2_566 ?
C22 O2 Er1 135.3(2) . 1_556 ?
C23 O3 Er1 94.7(2) . . ?
C23 O4 Er1 150.2(2) . 2_565 ?
C23 O4 Er1 92.0(2) . . ?
Er1 O4 Er1 105.56(9) 2_565 . ?
C30 O6 Er1 127.4(2) . 2_565 ?
N1 C1 C2 124.2(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 C6 120.3(3) . . ?
C2 C3 C6 123.3(3) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C7 121.5(3) . . ?
N2 C6 C3 116.0(3) . . ?
C7 C6 C3 122.5(3) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 117.9(3) . . ?
C7 C8 C16 120.8(3) . . ?
C9 C8 C16 121.2(3) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.7(4) . . ?
N2 C10 C13 115.9(3) . . ?
C9 C10 C13 122.4(4) . . ?
N3 C11 C12 124.6(5) . . ?
N3 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 115.4(4) . . ?
C12 C13 C10 124.0(4) . . ?
C14 C13 C10 120.6(4) . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N3 C15 C14 124.4(5) . . ?
N3 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C21 C16 C17 118.2(3) . . ?
C21 C16 C8 122.6(3) . . ?
C17 C16 C8 119.2(3) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 120.0(3) . . ?
C20 C21 C22 117.1(3) . . ?
C16 C21 C22 122.5(3) . . ?
O1 C22 O2 126.9(3) . . ?
O1 C22 C21 116.9(3) . . ?
O2 C22 C21 116.0(3) . . ?
O3 C23 O4 118.3(3) . . ?
O3 C23 C24 120.6(3) . . ?
O4 C23 C24 121.1(3) . . ?
C25 C24 C29 119.7(3) . . ?
C25 C24 C23 116.8(3) . . ?
C29 C24 C23 123.5(3) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.2(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 122.3(4) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C24 118.2(3) . . ?
C28 C29 C30 118.1(3) . . ?
C24 C29 C30 123.6(3) . . ?
O5 C30 O6 124.9(3) . . ?
O5 C30 C29 117.2(3) . . ?
O6 C30 C29 117.9(3) . . ?
Er1 O7 H7A 126(3) . . ?
Er1 O7 H7B 118(3) . . ?
H7A O7 H7B 109(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Er1 N1 C5 31.5(3) 2_565 . . . ?
O1 Er1 N1 C5 -59.8(3) 2_566 . . . ?
O2 Er1 N1 C5 135.8(3) 1_554 . . . ?
O4 Er1 N1 C5 -29.7(4) 2_565 . . . ?
O7 Er1 N1 C5 109.5(3) . . . . ?
O3 Er1 N1 C5 -168.2(3) . . . . ?
O4 Er1 N1 C5 -126.0(3) . . . . ?
Er1 Er1 N1 C5 -93.5(3) 2_565 . . . ?
O6 Er1 N1 C1 -128.9(3) 2_565 . . . ?
O1 Er1 N1 C1 139.7(3) 2_566 . . . ?
O2 Er1 N1 C1 -24.6(4) 1_554 . . . ?
O4 Er1 N1 C1 169.9(3) 2_565 . . . ?
O7 Er1 N1 C1 -50.9(3) . . . . ?
O3 Er1 N1 C1 31.4(3) . . . . ?
O4 Er1 N1 C1 73.6(3) . . . . ?
Er1 Er1 N1 C1 106.1(3) 2_565 . . . ?
O6 Er1 O3 C23 -166.4(2) 2_565 . . . ?
O1 Er1 O3 C23 64.1(2) 2_566 . . . ?
O2 Er1 O3 C23 -75.3(2) 1_554 . . . ?
O4 Er1 O3 C23 -16.8(2) 2_565 . . . ?
O7 Er1 O3 C23 -150.6(2) . . . . ?
O4 Er1 O3 C23 5.65(19) . . . . ?
N1 Er1 O3 C23 135.9(2) . . . . ?
Er1 Er1 O3 C23 -5.5(2) 2_565 . . . ?
O6 Er1 O4 C23 168.3(2) 2_565 . . . ?
O1 Er1 O4 C23 -126.6(2) 2_566 . . . ?
O2 Er1 O4 C23 81.4(2) 1_554 . . . ?
O4 Er1 O4 C23 155.7(2) 2_565 . . . ?
O7 Er1 O4 C23 24.7(2) . . . . ?
O3 Er1 O4 C23 -5.51(19) . . . . ?
N1 Er1 O4 C23 -59.8(2) . . . . ?
Er1 Er1 O4 C23 155.7(2) 2_565 . . . ?
O6 Er1 O4 Er1 12.7(2) 2_565 . . 2_565 ?
O1 Er1 O4 Er1 77.73(9) 2_566 . . 2_565 ?
O2 Er1 O4 Er1 -74.24(9) 1_554 . . 2_565 ?
O4 Er1 O4 Er1 0.0 2_565 . . 2_565 ?
O7 Er1 O4 Er1 -130.93(10) . . . 2_565 ?
O3 Er1 O4 Er1 -161.18(14) . . . 2_565 ?
N1 Er1 O4 Er1 144.49(9) . . . 2_565 ?
C5 N1 C1 C2 -1.7(6) . . . . ?
Er1 N1 C1 C2 158.9(3) . . . . ?
N1 C1 C2 C3 -1.7(7) . . . . ?
C1 C2 C3 C4 3.7(6) . . . . ?
C1 C2 C3 C6 -175.6(4) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C6 C3 C4 C5 176.8(3) . . . . ?
C1 N1 C5 C4 3.0(6) . . . . ?
Er1 N1 C5 C4 -159.0(3) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C10 N2 C6 C7 2.4(5) . . . . ?
C10 N2 C6 C3 -176.7(3) . . . . ?
C4 C3 C6 N2 -5.9(5) . . . . ?
C2 C3 C6 N2 173.3(4) . . . . ?
C4 C3 C6 C7 175.0(3) . . . . ?
C2 C3 C6 C7 -5.7(6) . . . . ?
N2 C6 C7 C8 -1.6(5) . . . . ?
C3 C6 C7 C8 177.4(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C16 -177.2(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C16 C8 C9 C10 178.3(3) . . . . ?
C6 N2 C10 C9 -1.2(5) . . . . ?
C6 N2 C10 C13 177.8(3) . . . . ?
C8 C9 C10 N2 -0.8(6) . . . . ?
C8 C9 C10 C13 -179.8(3) . . . . ?
C15 N3 C11 C12 0.0(9) . . . . ?
N3 C11 C12 C13 -0.4(8) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C11 C12 C13 C10 178.7(4) . . . . ?
N2 C10 C13 C12 -172.7(4) . . . . ?
C9 C10 C13 C12 6.3(6) . . . . ?
N2 C10 C13 C14 5.5(6) . . . . ?
C9 C10 C13 C14 -175.5(4) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C10 C13 C14 C15 -178.5(5) . . . . ?
C11 N3 C15 C14 0.3(10) . . . . ?
C13 C14 C15 N3 -0.3(10) . . . . ?
C7 C8 C16 C21 -143.7(4) . . . . ?
C9 C8 C16 C21 39.7(5) . . . . ?
C7 C8 C16 C17 39.2(5) . . . . ?
C9 C8 C16 C17 -137.4(4) . . . . ?
C21 C16 C17 C18 -2.1(5) . . . . ?
C8 C16 C17 C18 175.2(4) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C17 C18 C19 C20 3.0(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C16 -3.6(5) . . . . ?
C19 C20 C21 C22 169.6(3) . . . . ?
C17 C16 C21 C20 4.7(5) . . . . ?
C8 C16 C21 C20 -172.5(3) . . . . ?
C17 C16 C21 C22 -168.2(3) . . . . ?
C8 C16 C21 C22 14.7(5) . . . . ?
Er1 O1 C22 O2 -3.4(6) 2_566 . . . ?
Er1 O1 C22 C21 171.1(2) 2_566 . . . ?
Er1 O2 C22 O1 14.7(6) 1_556 . . . ?
Er1 O2 C22 C21 -159.8(2) 1_556 . . . ?
C20 C21 C22 O1 -130.4(4) . . . . ?
C16 C21 C22 O1 42.6(5) . . . . ?
C20 C21 C22 O2 44.7(5) . . . . ?
C16 C21 C22 O2 -142.3(3) . . . . ?
Er1 O3 C23 O4 -9.8(3) . . . . ?
Er1 O3 C23 C24 168.2(3) . . . . ?
Er1 O4 C23 O3 136.5(4) 2_565 . . . ?
Er1 O4 C23 O3 9.6(3) . . . . ?
Er1 O4 C23 C24 -41.5(6) 2_565 . . . ?
Er1 O4 C23 C24 -168.4(3) . . . . ?
O3 C23 C24 C25 -12.0(5) . . . . ?
O4 C23 C24 C25 166.0(4) . . . . ?
O3 C23 C24 C29 169.1(3) . . . . ?
O4 C23 C24 C29 -12.9(6) . . . . ?
C29 C24 C25 C26 1.5(7) . . . . ?
C23 C24 C25 C26 -177.5(4) . . . . ?
C24 C25 C26 C27 -0.1(8) . . . . ?
C25 C26 C27 C28 -1.8(8) . . . . ?
C26 C27 C28 C29 2.4(7) . . . . ?
C27 C28 C29 C24 -1.0(6) . . . . ?
C27 C28 C29 C30 -176.9(4) . . . . ?
C25 C24 C29 C28 -1.0(6) . . . . ?
C23 C24 C29 C28 177.9(3) . . . . ?
C25 C24 C29 C30 174.7(4) . . . . ?
C23 C24 C29 C30 -6.4(6) . . . . ?
Er1 O6 C30 O5 89.7(4) 2_565 . . . ?
Er1 O6 C30 C29 -93.5(4) 2_565 . . . ?
C28 C29 C30 O5 72.1(5) . . . . ?
C24 C29 C30 O5 -103.6(4) . . . . ?
C28 C29 C30 O6 -104.9(4) . . . . ?
C24 C29 C30 O6 79.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O2 0.835(19) 2.22(3) 2.984(4) 152(4) 2_666
O7 H7A O5 0.825(19) 1.86(2) 2.682(4) 171(4) 1_655

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.092
